N-(furan-2-ylmethyl)-N,1-dimethyl-5-({[2-(trifluoromethyl)phenyl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 608232
• 分子式: C23H25F3N4O2
• 平均质量: 446.4654096
• 单一同位素质量: 446.19296072
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1c(C(F)(F)F)cccc1)C(=O)N(Cc1occc1)C
• Canonical SMILES: O=C(c1nn(c2c1CC(NCc1ccccc1C(F)(F)F)CC2)C)N(Cc1ccco1)C
• InChI: InChI=1S/C23H25F3N4O2/c1-29(14-17-7-5-11-32-17)22(31)21-18-12-16(9-10-20(18)30(2)28-21)27-13-15-6-3-4-8-19(15)23(24,25)26/h3-8,11,16,27H,9-10,12-14H2,1-2H3
• InChIKey: UARATEBPQGKUCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N,1-dimethyl-5-({[2-(trifluoromethyl)phenyl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N,1-dimethyl-5-({[2-(trifluoromethyl)phenyl]methyl}amino)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-(2-furylmethyl)-N,1-dimethyl-5-{[2-(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): 0.5054512
• LogD (pH = 7.4): 1.7996022
• Log P: 3.627318
• 摩尔折射率: 126.6663 cm^3
• 极化性: 42.394905 Å^3
• 极化表面积: 63.3 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: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -5.49
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6