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

• ChemBase编号: 646715
• 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)N(CC(C)C)C)C(=O)N(C)C
• Canonical SMILES: CC(CN(C1CCc2c(C1)c(nn2CC1CCCCC1)C(=O)N(C)C)C)C
• InChI: InChI=1S/C22H38N4O/c1-16(2)14-25(5)18-11-12-20-19(13-18)21(22(27)24(3)4)23-26(20)15-17-9-7-6-8-10-17/h16-18H,6-15H2,1-5H3
• InChIKey: PWAAFHPYHRQEMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N,N-dimethyl-5-[methyl(2-methylpropyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N,N-dimethyl-5-[methyl(2-methylpropyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-5-[isobutyl(methyl)amino]-N,N-dimethyl-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): 0.5598094
• LogD (pH = 7.4): 1.7066677
• Log P: 3.981911
• 摩尔折射率: 123.8604 cm^3
• 极化性: 42.95709 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 3.29
• LOG S: -4.53
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5