N-methyl-5-[(2-methylpropyl)amino]-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 439213
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCC(C2)NCC(C)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(NCC(C)C)CC2)CCc1ccccc1
• InChI: InChI=1S/C21H30N4O/c1-15(2)14-23-17-9-10-19-18(13-17)20(21(26)22-3)24-25(19)12-11-16-7-5-4-6-8-16/h4-8,15,17,23H,9-14H2,1-3H3,(H,22,26)
• InChIKey: YPESPOVOXWABGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.186405
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.053338755
• LogD (pH = 7.4): 0.7299765
• Log P: 3.274038
• 摩尔折射率: 117.2916 cm^3
• 极化性: 40.31337 Å^3

Provided by Chembridge

• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 3.1
• LOG S: -4.99