4-(1H-1,2,3,4-tetrazol-1-ylmethyl)-N-(2,2,2-trifluoroethyl)benzamide

• ChemBase编号: 573066
• 分子式: C11H10F3N5O
• 平均质量: 285.2252096
• 单一同位素质量: 285.08374463
• SMILES: n1nn(cn1)Cc1ccc(C(=O)NCC(F)(F)F)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)NCC(F)(F)F
• InChI: InChI=1S/C11H10F3N5O/c12-11(13,14)6-15-10(20)9-3-1-8(2-4-9)5-19-7-16-17-18-19/h1-4,7H,5-6H2,(H,15,20)
• InChIKey: VADWJCJUUQJLCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-1,2,3,4-tetrazol-1-ylmethyl)-N-(2,2,2-trifluoroethyl)benzamide
• IUPAC传统名: 4-(1,2,3,4-tetrazol-1-ylmethyl)-N-(2,2,2-trifluoroethyl)benzamide
• 别名: 4-(1H-tetrazol-1-ylmethyl)-N-(2,2,2-trifluoroethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.906511
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1065972
• LogD (pH = 7.4): 1.1065974
• Log P: 1.1065974
• 摩尔折射率: 77.5724 cm^3
• 极化性: 22.825907 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.39
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5