N-benzyl-N,1-dimethyl-5-({[3-(trifluoromethyl)phenyl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 738227
• 分子式: C25H27F3N4O
• 平均质量: 456.5032896
• 单一同位素质量: 456.21369616
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1cc(C(F)(F)F)ccc1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(CC2)NCc1cccc(c1)C(F)(F)F)C)Cc1ccccc1
• InChI: InChI=1S/C25H27F3N4O/c1-31(16-17-7-4-3-5-8-17)24(33)23-21-14-20(11-12-22(21)32(2)30-23)29-15-18-9-6-10-19(13-18)25(26,27)28/h3-10,13,20,29H,11-12,14-16H2,1-2H3
• InChIKey: DPMYDFQZQXJYOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N,1-dimethyl-5-({[3-(trifluoromethyl)phenyl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-benzyl-N,1-dimethyl-5-({[3-(trifluoromethyl)phenyl]methyl}amino)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-benzyl-N,1-dimethyl-5-{[3-(trifluoromethyl)benzyl]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): 1.4348072
• LogD (pH = 7.4): 2.6970077
• Log P: 4.5670714
• 摩尔折射率: 134.2754 cm^3
• 极化性: 45.42668 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: 3.74
• LOG S: -6.6
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6