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

• ChemBase编号: 569495
• 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)NCc1c(cc(cc1)F)F)C(=O)N(C)C
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCc1ccc(cc1F)F)C(=O)N(C)C)C
• InChI: InChI=1S/C21H28F2N4O/c1-13(2)12-27-19-8-7-16(10-17(19)20(25-27)21(28)26(3)4)24-11-14-5-6-15(22)9-18(14)23/h5-6,9,13,16,24H,7-8,10-12H2,1-4H3
• InChIKey: ZYCSWIRLMXSZLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2,4-difluorophenyl)methyl]amino}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-{[(2,4-difluorophenyl)methyl]amino}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(2,4-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): 0.65008456
• LogD (pH = 7.4): 2.3036149
• Log P: 3.4944568
• 摩尔折射率: 117.8661 cm^3
• 极化性: 39.74677 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: -5.06
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5