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

• ChemBase编号: 430345
• 分子式: C21H28F2N4O
• 平均质量: 390.4700264
• 单一同位素质量: 390.22311798
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCc1cc(cc(c1)F)F)C(=O)N(C)C
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCc1cc(F)cc(c1)F)C(=O)N(C)C)C
• InChI: InChI=1S/C21H28F2N4O/c1-13(2)12-27-19-6-5-17(10-18(19)20(25-27)21(28)26(3)4)24-11-14-7-15(22)9-16(23)8-14/h7-9,13,17,24H,5-6,10-12H2,1-4H3
• InChIKey: VQGBJRBHCXDXKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3,5-difluorophenyl)methyl]amino}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-{[(3,5-difluorophenyl)methyl]amino}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(3,5-difluorobenzyl)amino]-1-isobutyl-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: 1
• LogD (pH = 5.5): 0.46734142
• LogD (pH = 7.4): 1.955154
• Log P: 3.4944568
• 摩尔折射率: 117.8661 cm^3
• 极化性: 39.746883 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: -5.15
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5