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

• ChemBase编号: 316801
• 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)NCc1cc(C(F)(F)F)ccc1)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(CC2)NCc1cccc(c1)C(F)(F)F)C)Cc1ccco1
• InChI: InChI=1S/C23H25F3N4O2/c1-29(14-18-7-4-10-32-18)22(31)21-19-12-17(8-9-20(19)30(2)28-21)27-13-15-5-3-6-16(11-15)23(24,25)26/h3-7,10-11,17,27H,8-9,12-14H2,1-2H3
• InChIKey: XBGINBHAJCMULV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N,1-dimethyl-5-({[3-(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-({[3-(trifluoromethyl)phenyl]methyl}amino)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-(2-furylmethyl)-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): 0.49505755
• LogD (pH = 7.4): 1.7572697
• Log P: 3.627318
• 摩尔折射率: 126.6663 cm^3
• 极化性: 42.394894 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: -5.86
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6