5-(cycloheptylamino)-1-methyl-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 583139
• 分子式: C24H34N4O
• 平均质量: 394.55296
• 单一同位素质量: 394.27326173
• SMILES: c1(c2c(n(n1)C)CCC(C2)NC1CCCCCC1)C(=O)NCCc1ccccc1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NC1CCCCCC1)C)NCCc1ccccc1
• InChI: InChI=1S/C24H34N4O/c1-28-22-14-13-20(26-19-11-7-2-3-8-12-19)17-21(22)23(27-28)24(29)25-16-15-18-9-5-4-6-10-18/h4-6,9-10,19-20,26H,2-3,7-8,11-17H2,1H3,(H,25,29)
• InChIKey: ODPGKUFADVDYDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.291632
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0470822
• LogD (pH = 7.4): 1.6212022
• Log P: 4.273574
• 摩尔折射率: 129.1626 cm^3
• 极化性: 45.189533 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.24
• LOG S: -6.31
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6