N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 860687
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c12C(C(=O)NCc3nn(c4c3cc(cc4)C)C)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCc1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C17H20N6O/c1-10-3-4-14-11(7-10)13(22-23(14)2)8-19-17(24)16-15-12(5-6-18-16)20-9-21-15/h3-4,7,9,16,18H,5-6,8H2,1-2H3,(H,19,24)(H,20,21)
• InChIKey: LTWXPUKWRWOEHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-[(1,5-dimethylindazol-3-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.754733
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.83614504
• LogD (pH = 7.4): 0.30302122
• Log P: 0.40294048
• 摩尔折射率: 102.0978 cm^3
• 极化性: 35.698986 Å^3
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.42
• LOG S: -2.52
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 3