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

• ChemBase编号: 641149
• 分子式: C21H27F3N4O
• 平均质量: 408.4604896
• 单一同位素质量: 408.21369616
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCc1cc(c(c(c1)F)F)F)C(=O)N(C)C
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCc1cc(F)c(c(c1)F)F)C(=O)N(C)C)C
• InChI: InChI=1S/C21H27F3N4O/c1-12(2)11-28-18-6-5-14(9-15(18)20(26-28)21(29)27(3)4)25-10-13-7-16(22)19(24)17(23)8-13/h7-8,12,14,25H,5-6,9-11H2,1-4H3
• InChIKey: DBQBLPUHOJPXDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-(2-methylpropyl)-5-{[(3,4,5-trifluorophenyl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N,N-dimethyl-1-(2-methylpropyl)-5-{[(3,4,5-trifluorophenyl)methyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-isobutyl-N,N-dimethyl-5-[(3,4,5-trifluorobenzyl)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): 0.66911405
• LogD (pH = 7.4): 2.2288194
• Log P: 3.6371586
• 摩尔折射率: 118.0825 cm^3
• 极化性: 39.485493 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.42
• LOG S: -5.44
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5