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

• ChemBase编号: 601333
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)N(CCc1ccccc1)C)C(=O)N(C)C
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)N(CCc1ccccc1)C)C(=O)N(C)C)C
• InChI: InChI=1S/C23H34N4O/c1-17(2)16-27-21-12-11-19(15-20(21)22(24-27)23(28)25(3)4)26(5)14-13-18-9-7-6-8-10-18/h6-10,17,19H,11-16H2,1-5H3
• InChIKey: DDMBFQHRFCVUHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.51102245
• LogD (pH = 7.4): 1.8400245
• Log P: 3.880762
• 摩尔折射率: 127.483 cm^3
• 极化性: 44.000633 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.59
• LOG S: -4.41
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6