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4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{3-[(pyridin-3-yl)amino]propyl}benzamide
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ChemBase ID:
510264
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Molecular Formular:
C20H23N5O
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Molecular Mass:
349.42952
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Monoisotopic Mass:
349.19026038
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SMILES and InChIs
SMILES:
n1(nc(cc1C)C)c1ccc(C(=O)NCCCNc2cnccc2)cc1
Canonical SMILES:
Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NCCCNc1cccnc1
InChI:
InChI=1S/C20H23N5O/c1-15-13-16(2)25(24-15)19-8-6-17(7-9-19)20(26)23-12-4-11-22-18-5-3-10-21-14-18/h3,5-10,13-14,22H,4,11-12H2,1-2H3,(H,23,26)
InChIKey:
JMVPQIFHQSLBNO-UHFFFAOYSA-N
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Cite this record
CBID:510264 http://www.chembase.cn/molecule-510264.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{3-[(pyridin-3-yl)amino]propyl}benzamide
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IUPAC Traditional name
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4-(3,5-dimethylpyrazol-1-yl)-N-[3-(pyridin-3-ylamino)propyl]benzamide
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Synonyms
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4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[3-(3-pyridinylamino)propyl]benzamide
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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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15.412103
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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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LogD (pH = 5.5)
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1.2705851
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LogD (pH = 7.4)
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1.574693
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Log P
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1.5810984
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Molar Refractivity
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105.1273 cm3
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Polarizability
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39.124096 Å3
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Polar Surface Area
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71.84 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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2
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Log P
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1.42
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LOG S
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-2.96
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Polar Surface Area
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71.84 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent