N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-5-methyl-1H-indazole-3-carboxamide

• ChemBase编号: 524858
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)NC1CC(=O)N(C1)C1CCCCCC1
• Canonical SMILES: Cc1ccc2c(c1)c(n[nH]2)C(=O)NC1CC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C20H26N4O2/c1-13-8-9-17-16(10-13)19(23-22-17)20(26)21-14-11-18(25)24(12-14)15-6-4-2-3-5-7-15/h8-10,14-15H,2-7,11-12H2,1H3,(H,21,26)(H,22,23)
• InChIKey: VVHLFHRZWZETPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-5-methyl-1H-indazole-3-carboxamide
• IUPAC传统名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-5-methyl-1H-indazole-3-carboxamide
• 别名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-5-methyl-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.413253
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7573304
• LogD (pH = 7.4): 2.7532935
• Log P: 2.7573826
• 摩尔折射率: 100.4334 cm^3
• 极化性: 39.254242 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 2.57
• LOG S: -3.98
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3