2-chloro-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]-5-(trifluoromethyl)benzamide

• ChemBase编号: 652679
• 分子式: C12H11ClF3N5O
• 平均质量: 333.6968496
• 单一同位素质量: 333.06042234
• SMILES: c1(cc(C(F)(F)F)ccc1Cl)C(=O)NCCCc1nnn[nH]1
• Canonical SMILES: O=C(c1cc(ccc1Cl)C(F)(F)F)NCCCc1nnn[nH]1
• InChI: InChI=1S/C12H11ClF3N5O/c13-9-4-3-7(12(14,15)16)6-8(9)11(22)17-5-1-2-10-18-20-21-19-10/h3-4,6H,1-2,5H2,(H,17,22)(H,18,19,20,21)
• InChIKey: ODPQTOWAUPGHLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]-5-(trifluoromethyl)benzamide
• IUPAC传统名: 2-chloro-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]-5-(trifluoromethyl)benzamide
• 别名: 2-chloro-N-[3-(1H-tetrazol-5-yl)propyl]-5-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 4.4443083
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1227617
• LogD (pH = 7.4): 0.5155727
• Log P: 2.1085587
• 摩尔折射率: 76.4662 cm^3
• 极化性: 26.683033 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 1.05
• LOG S: -4.68
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5