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

• ChemBase编号: 513102
• 分子式: C23H24F3N5O
• 平均质量: 443.4647696
• 单一同位素质量: 443.19329507
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1c(C(F)(F)F)cccc1)C(=O)NCc1ccncc1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCc1ccccc1C(F)(F)F)CC2)C)NCc1ccncc1
• InChI: InChI=1S/C23H24F3N5O/c1-31-20-7-6-17(28-14-16-4-2-3-5-19(16)23(24,25)26)12-18(20)21(30-31)22(32)29-13-15-8-10-27-11-9-15/h2-5,8-11,17,28H,6-7,12-14H2,1H3,(H,29,32)
• InChIKey: UJRLYXWZCVBELP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(pyridin-4-ylmethyl)-5-({[2-(trifluoromethyl)phenyl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-methyl-N-(pyridin-4-ylmethyl)-5-({[2-(trifluoromethyl)phenyl]methyl}amino)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-methyl-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: 14.229038
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.10594349
• LogD (pH = 7.4): 1.2959323
• Log P: 3.125723
• 摩尔折射率: 127.2218 cm^3
• 极化性: 42.743084 Å^3
• 极化表面积: 71.84 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: 2
• Log P: 2.93
• LOG S: -6.02
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6