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

• ChemBase编号: 315479
• 分子式: C24H26F3N5O
• 平均质量: 457.4913496
• 单一同位素质量: 457.20894514
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1cc(C(F)(F)F)ccc1)C(=O)NCc1ccncc1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1cccc(c1)C(F)(F)F)C(=O)NCc1ccncc1
• InChI: InChI=1S/C24H26F3N5O/c1-2-32-21-7-6-19(29-15-17-4-3-5-18(12-17)24(25,26)27)13-20(21)22(31-32)23(33)30-14-16-8-10-28-11-9-16/h3-5,8-12,19,29H,2,6-7,13-15H2,1H3,(H,30,33)
• InChIKey: PIOLVYBMVLGAFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223227
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.24084473
• LogD (pH = 7.4): 1.6119535
• Log P: 3.4825308
• 摩尔折射率: 131.9704 cm^3
• 极化性: 44.56964 Å^3
• 极化表面积: 71.84 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: 3.46
• LOG S: -6.68
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6