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

• ChemBase编号: 599195
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c12C(C(=O)NCCCn3ncc4c3cccc4)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C17H20N6O/c24-17(16-15-13(6-8-18-16)20-11-21-15)19-7-3-9-23-14-5-2-1-4-12(14)10-22-23/h1-2,4-5,10-11,16,18H,3,6-9H2,(H,19,24)(H,20,21)
• InChIKey: SAKGIEDJXWGQPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.886612
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2942119
• LogD (pH = 7.4): -0.15473694
• Log P: -0.05474529
• 摩尔折射率: 101.9206 cm^3
• 极化性: 35.860252 Å^3
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.31
• LOG S: -2.61
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 5