N,N-dimethyl-5-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 521591
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(c2c([nH]n1)CCN(C2)Cc1c(cc(n2nccc2)cc1)C)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c2c1CN(CC2)Cc1ccc(cc1C)n1cccn1)C
• InChI: InChI=1S/C20H24N6O/c1-14-11-16(26-9-4-8-21-26)6-5-15(14)12-25-10-7-18-17(13-25)19(23-22-18)20(27)24(2)3/h4-6,8-9,11H,7,10,12-13H2,1-3H3,(H,22,23)
• InChIKey: MKAJYQCBICSPID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N,N-dimethyl-5-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N,N-dimethyl-5-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.943977
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.03894186
• LogD (pH = 7.4): 1.6429044
• Log P: 1.9575706
• 摩尔折射率: 108.1009 cm^3
• 极化性: 40.172802 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.03
• LOG S: -3.14
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4