N-[3-(1H-imidazol-1-yl)propyl]-1-methyl-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 616997
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N(Cc1cnccc1)CCCn1cncc1
• Canonical SMILES: O=C(c1nn(c2c1CCCC2)C)N(Cc1cccnc1)CCCn1cncc1
• InChI: InChI=1S/C21H26N6O/c1-25-19-8-3-2-7-18(19)20(24-25)21(28)27(15-17-6-4-9-22-14-17)12-5-11-26-13-10-23-16-26/h4,6,9-10,13-14,16H,2-3,5,7-8,11-12,15H2,1H3
• InChIKey: VRNPLTFJCSABHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-1-methyl-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-1-methyl-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-1-methyl-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.169882
• LogD (pH = 7.4): 1.7053092
• Log P: 1.7749839
• 摩尔折射率: 120.2365 cm^3
• 极化性: 40.69251 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.25
• LOG S: -2.18
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7