N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N,3,5-trimethyl-1H-indole-2-carboxamide

• ChemBase编号: 519048
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C21H26N4O/c1-13-9-10-17-16(11-13)14(2)20(22-17)21(26)25(3)12-19-15-7-5-4-6-8-18(15)23-24-19/h9-11,22H,4-8,12H2,1-3H3,(H,23,24)
• InChIKey: FMSLXMVLJMCNJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N,3,5-trimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N,3,5-trimethyl-1H-indole-2-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N,3,5-trimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.735594
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.0877776
• LogD (pH = 7.4): 4.0878882
• Log P: 4.0878897
• 摩尔折射率: 105.8687 cm^3
• 极化性: 40.31263 Å^3
• 极化表面积: 64.78 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: 2
• 质子供体: 2
• Log P: 3.04
• LOG S: -4.35
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 3