1-(cyclohexylmethyl)-N,N-dimethyl-5-[(3-methylbutyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 730051
• 分子式: C22H38N4O
• 平均质量: 374.56332
• 单一同位素质量: 374.30456186
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)NCCC(C)C)C(=O)N(C)C
• Canonical SMILES: CC(CCNC1CCc2c(C1)c(nn2CC1CCCCC1)C(=O)N(C)C)C
• InChI: InChI=1S/C22H38N4O/c1-16(2)12-13-23-18-10-11-20-19(14-18)21(22(27)25(3)4)24-26(20)15-17-8-6-5-7-9-17/h16-18,23H,5-15H2,1-4H3
• InChIKey: MDQBZLROHRFBMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N,N-dimethyl-5-[(3-methylbutyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N,N-dimethyl-5-[(3-methylbutyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N,N-dimethyl-5-[(3-methylbutyl)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: 1
• LogD (pH = 5.5): 0.7505813
• LogD (pH = 7.4): 1.5091287
• Log P: 3.965478
• 摩尔折射率: 123.2437 cm^3
• 极化性: 42.957096 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 3.28
• LOG S: -5.38
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6