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2-{1-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
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ChemBase ID:
450187
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Molecular Formular:
C19H25N5O3
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Molecular Mass:
371.4335
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Monoisotopic Mass:
371.19573969
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SMILES and InChIs
SMILES:
c1(c(=O)n(n(c1C)C)c1ccccc1)CN1C(C(=O)NCC1)CC(=O)NC
Canonical SMILES:
CNC(=O)CC1C(=O)NCCN1Cc1c(C)n(n(c1=O)c1ccccc1)C
InChI:
InChI=1S/C19H25N5O3/c1-13-15(19(27)24(22(13)3)14-7-5-4-6-8-14)12-23-10-9-21-18(26)16(23)11-17(25)20-2/h4-8,16H,9-12H2,1-3H3,(H,20,25)(H,21,26)
InChIKey:
RVHXJFIQFXAGDC-UHFFFAOYSA-N
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Cite this record
CBID:450187 http://www.chembase.cn/molecule-450187.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-{1-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
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IUPAC Traditional name
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2-{1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
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Synonyms
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2-{1-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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13.970773
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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-1.8053073
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LogD (pH = 7.4)
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-0.92847914
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Log P
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-0.8906247
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Molar Refractivity
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102.3581 cm3
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Polarizability
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38.868248 Å3
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Polar Surface Area
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84.99 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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2
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Log P
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-1.09
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LOG S
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-2.29
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Polar Surface Area
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88.37 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent