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

• ChemBase编号: 789019
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC(C)C)C(=O)NCCc1ccccc1
• Canonical SMILES: CC(CNC1CCc2c(C1)c(nn2C)C(=O)NCCc1ccccc1)C
• InChI: InChI=1S/C21H30N4O/c1-15(2)14-23-17-9-10-19-18(13-17)20(24-25(19)3)21(26)22-12-11-16-7-5-4-6-8-16/h4-8,15,17,23H,9-14H2,1-3H3,(H,22,26)
• InChIKey: ORKIJPIBOMXOBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.291628
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.053243402
• LogD (pH = 7.4): 0.7283876
• Log P: 3.274038
• 摩尔折射率: 117.2916 cm^3
• 极化性: 40.39111 Å^3
• 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.1
• LOG S: -5.36
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6