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

• ChemBase编号: 684700
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C21H26N4O2/c1-24(13-18-16-7-5-4-6-8-17(16)22-23-18)21(26)20-12-14-11-15(27-3)9-10-19(14)25(20)2/h9-12H,4-8,13H2,1-3H3,(H,22,23)
• InChIKey: ZXIVGEMUVJJUPY-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}-5-methoxy-N,1-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-5-methoxy-N,1-dimethylindole-2-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-5-methoxy-N,1-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.421267
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1269398
• LogD (pH = 7.4): 3.1270502
• Log P: 3.1270516
• 摩尔折射率: 107.1462 cm^3
• 极化性: 41.051266 Å^3
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.95
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 4