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

• ChemBase编号: 356921
• 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)NCc1c(C(F)(F)F)cccc1)C(=O)NCc1ccncc1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1ccccc1C(F)(F)F)C(=O)NCc1ccncc1
• InChI: InChI=1S/C24H26F3N5O/c1-2-32-21-8-7-18(29-15-17-5-3-4-6-20(17)24(25,26)27)13-19(21)22(31-32)23(33)30-14-16-9-11-28-12-10-16/h3-6,9-12,18,29H,2,7-8,13-15H2,1H3,(H,30,33)
• InChIKey: VYGKZQTVOSDGFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(pyridin-4-ylmethyl)-5-({[2-(trifluoromethyl)phenyl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-ethyl-N-(pyridin-4-ylmethyl)-5-({[2-(trifluoromethyl)phenyl]methyl}amino)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-ethyl-N-(4-pyridinylmethyl)-5-{[2-(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): 0.25125155
• LogD (pH = 7.4): 1.6542572
• Log P: 3.4825308
• 摩尔折射率: 131.9704 cm^3
• 极化性: 44.56965 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: -6.32
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6