2-(3,3,3-trifluoropropyl)-1H-1,3-benzodiazole-6-carboxylic acid

• ChemBase编号: 716212
• 分子式: C11H9F3N2O2
• 平均质量: 258.1965696
• 单一同位素质量: 258.0616122
• SMILES: n1c([nH]c2c1ccc(C(=O)O)c2)CCC(F)(F)F
• Canonical SMILES: OC(=O)c1ccc2c(c1)[nH]c(n2)CCC(F)(F)F
• InChI: InChI=1S/C11H9F3N2O2/c12-11(13,14)4-3-9-15-7-2-1-6(10(17)18)5-8(7)16-9/h1-2,5H,3-4H2,(H,15,16)(H,17,18)
• InChIKey: JKDZLOVGTFBGOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,3,3-trifluoropropyl)-1H-1,3-benzodiazole-6-carboxylic acid
• IUPAC传统名: 2-(3,3,3-trifluoropropyl)-3H-1,3-benzodiazole-5-carboxylic acid
• 别名: 2-(3,3,3-trifluoropropyl)-1H-benzimidazole-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9898546
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6905853
• LogD (pH = 7.4): -0.33312976
• Log P: 0.73632675
• 摩尔折射率: 56.6766 cm^3
• 极化性: 21.781143 Å^3
• 极化表面积: 65.98 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: 3
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.11
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 3