2-(5-methyl-2H-1,2,3,4-tetrazol-2-yl)-N-(1-{[2-(trifluoromethyl)phenyl]methyl}-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 760073
• 分子式: C15H14F3N7O
• 平均质量: 365.3131696
• 单一同位素质量: 365.12119276
• SMILES: n1(nnc(n1)C)CC(=O)Nc1n(ncc1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(Nc1ccnn1Cc1ccccc1C(F)(F)F)Cn1nnc(n1)C
• InChI: InChI=1S/C15H14F3N7O/c1-10-21-23-25(22-10)9-14(26)20-13-6-7-19-24(13)8-11-4-2-3-5-12(11)15(16,17)18/h2-7H,8-9H2,1H3,(H,20,26)
• InChIKey: SFTVDYYDFRRVMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-2H-1,2,3,4-tetrazol-2-yl)-N-(1-{[2-(trifluoromethyl)phenyl]methyl}-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: 2-(5-methyl-1,2,3,4-tetrazol-2-yl)-N-(2-{[2-(trifluoromethyl)phenyl]methyl}pyrazol-3-yl)acetamide
• 别名: 2-(5-methyl-2H-tetrazol-2-yl)-N-{1-[2-(trifluoromethyl)benzyl]-1H-pyrazol-5-yl}acetamide

理论计算性质

JChem

• Acid pKa: 12.983059
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2809978
• LogD (pH = 7.4): 2.2810655
• Log P: 2.2810674
• 摩尔折射率: 110.9544 cm^3
• 极化性: 31.094378 Å^3
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.55
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5