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2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]acetamide
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ChemBase ID:
322502
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Molecular Formular:
C21H29N5O4
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Molecular Mass:
415.48606
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Monoisotopic Mass:
415.22195443
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SMILES and InChIs
SMILES:
N1(C(C(=O)NCC1)CC(=O)NCc1cn(nc1)CC)Cc1c(cc(cc1)OC)OC
Canonical SMILES:
COc1cc(OC)ccc1CN1CCNC(=O)C1CC(=O)NCc1cnn(c1)CC
InChI:
InChI=1S/C21H29N5O4/c1-4-26-13-15(12-24-26)11-23-20(27)10-18-21(28)22-7-8-25(18)14-16-5-6-17(29-2)9-19(16)30-3/h5-6,9,12-13,18H,4,7-8,10-11,14H2,1-3H3,(H,22,28)(H,23,27)
InChIKey:
VESCUFGZXXOKFM-UHFFFAOYSA-N
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Cite this record
CBID:322502 http://www.chembase.cn/molecule-322502.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]acetamide
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IUPAC Traditional name
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2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-ethylpyrazol-4-yl)methyl]acetamide
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Synonyms
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2-[1-(2,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]acetamide
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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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13.499829
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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-0.21077529
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LogD (pH = 7.4)
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0.16754751
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Log P
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0.17531878
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Molar Refractivity
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123.8744 cm3
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Polarizability
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43.344437 Å3
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Polar Surface Area
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97.72 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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true
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H Acceptors
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7
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H Donor
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2
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Log P
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1.47
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LOG S
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-1.23
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Polar Surface Area
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97.72 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent