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

• ChemBase编号: 708370
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(c2c(n[nH]1)CCN(C2)Cc1c(cc(n2nccc2)cc1)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)Cc1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C19H22N6O/c1-13-10-15(25-8-3-7-21-25)5-4-14(13)11-24-9-6-17-16(12-24)18(23-22-17)19(26)20-2/h3-5,7-8,10H,6,9,11-12H2,1-2H3,(H,20,26)(H,22,23)
• InChIKey: MNENNGXSRKJMRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.400253
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.28795916
• LogD (pH = 7.4): 1.3015835
• Log P: 1.606569
• 摩尔折射率: 102.888 cm^3
• 极化性: 38.327873 Å^3
• 极化表面积: 78.84 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: 2
• Log P: 0.07
• LOG S: -3.12
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4