2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]acetamide

• ChemBase编号: 319687
• 分子式: C17H15F3N6O
• 平均质量: 376.3358096
• 单一同位素质量: 376.12594379
• SMILES: n1(nnnc1C)c1ccc(CC(=O)NC(C(F)(F)F)c2cnccc2)cc1
• Canonical SMILES: O=C(NC(C(F)(F)F)c1cccnc1)Cc1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C17H15F3N6O/c1-11-23-24-25-26(11)14-6-4-12(5-7-14)9-15(27)22-16(17(18,19)20)13-3-2-8-21-10-13/h2-8,10,16H,9H2,1H3,(H,22,27)
• InChIKey: PEDCEOCXMOIXNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]acetamide
• IUPAC传统名: 2-[4-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]acetamide
• 别名: 2-[4-(5-methyl-1H-tetrazol-1-yl)phenyl]-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.105092
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6487086
• LogD (pH = 7.4): 1.7015164
• Log P: 1.7098806
• 摩尔折射率: 93.0361 cm^3
• 极化性: 33.98998 Å^3
• 极化表面积: 85.59 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: 1.32
• LOG S: -1.77
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6