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

• ChemBase编号: 708924
• 分子式: C24H25F3N4O2
• 平均质量: 458.4761096
• 单一同位素质量: 458.19296072
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NCc1ccc(OC(F)(F)F)cc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)NCc1ccc(cc1)OC(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C24H25F3N4O2/c1-28-23(32)22-20-13-18(29-14-16-7-10-19(11-8-16)33-24(25,26)27)9-12-21(20)31(30-22)15-17-5-3-2-4-6-17/h2-8,10-11,18,29H,9,12-15H2,1H3,(H,28,32)
• InChIKey: MOZHVDNDUHJLNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1783085
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7594079
• LogD (pH = 7.4): 3.005069
• Log P: 4.8966584
• 摩尔折射率: 126.4753 cm^3
• 极化性: 44.337162 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.17
• LOG S: -6.29
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7