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

• ChemBase编号: 743042
• 分子式: C25H27F3N4O2
• 平均质量: 472.5026896
• 单一同位素质量: 472.20861078
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NCc1ccc(OC(F)(F)F)cc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(CC2)NCc1ccc(cc1)OC(F)(F)F)Cc1ccccc1)C
• InChI: InChI=1S/C25H27F3N4O2/c1-31(2)24(33)23-21-14-19(29-15-17-8-11-20(12-9-17)34-25(26,27)28)10-13-22(21)32(30-23)16-18-6-4-3-5-7-18/h3-9,11-12,19,29H,10,13-16H2,1-2H3
• InChIKey: DBGBHJQWCZXDDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N,N-dimethyl-5-({[4-(trifluoromethoxy)phenyl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-benzyl-N,N-dimethyl-5-({[4-(trifluoromethoxy)phenyl]methyl}amino)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-benzyl-N,N-dimethyl-5-{[4-(trifluoromethoxy)benzyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9831864
• LogD (pH = 7.4): 3.2291956
• Log P: 5.120334
• 摩尔折射率: 131.372 cm^3
• 极化性: 46.16427 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.27
• LOG S: -6.39
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7