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

• ChemBase编号: 460515
• 分子式: C17H17F4N3O
• 平均质量: 355.3299928
• 单一同位素质量: 355.13077506
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)NCc1cc(C(F)(F)F)cc(c1)F
• Canonical SMILES: Fc1cc(CNC(=O)c2nn(c3c2CCCC3)C)cc(c1)C(F)(F)F
• InChI: InChI=1S/C17H17F4N3O/c1-24-14-5-3-2-4-13(14)15(23-24)16(25)22-9-10-6-11(17(19,20)21)8-12(18)7-10/h6-8H,2-5,9H2,1H3,(H,22,25)
• InChIKey: BMSPVIZHNHXPSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.238463
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.822641
• LogD (pH = 7.4): 3.8226438
• Log P: 3.822644
• 摩尔折射率: 96.8809 cm^3
• 极化性: 30.586235 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.22
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4