N-(furan-2-ylmethyl)-1-methyl-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 451454
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N(Cc1occc1)Cc1ncccc1
• Canonical SMILES: O=C(c1nn(c2c1CCCC2)C)N(Cc1ccco1)Cc1ccccn1
• InChI: InChI=1S/C20H22N4O2/c1-23-18-10-3-2-9-17(18)19(22-23)20(25)24(14-16-8-6-12-26-16)13-15-7-4-5-11-21-15/h4-8,11-12H,2-3,9-10,13-14H2,1H3
• InChIKey: SHQARFXPYOBPDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-1-methyl-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-1-methyl-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-(2-furylmethyl)-1-methyl-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6566288
• LogD (pH = 7.4): 2.6740615
• Log P: 2.6742887
• 摩尔折射率: 109.9119 cm^3
• 极化性: 37.062836 Å^3
• 极化表面积: 64.16 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: 0
• Log P: 1.98
• LOG S: -2.15
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5