2-(3-fluorophenyl)-2-{[3-(4H-1,2,4-triazol-4-yl)phenyl]formamido}acetic acid

• ChemBase编号: 653251
• 分子式: C17H13FN4O3
• 平均质量: 340.3085232
• 单一同位素质量: 340.09716852
• SMILES: n1(c2cc(C(=O)NC(C(=O)O)c3cc(F)ccc3)ccc2)cnnc1
• Canonical SMILES: OC(=O)C(c1cccc(c1)F)NC(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C17H13FN4O3/c18-13-5-1-3-11(7-13)15(17(24)25)21-16(23)12-4-2-6-14(8-12)22-9-19-20-10-22/h1-10,15H,(H,21,23)(H,24,25)
• InChIKey: ONYXMZYJKXDXOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-2-{[3-(4H-1,2,4-triazol-4-yl)phenyl]formamido}acetic acid
• IUPAC传统名: (3-fluorophenyl)({[3-(1,2,4-triazol-4-yl)phenyl]formamido})acetic acid
• 别名: (3-fluorophenyl){[3-(4H-1,2,4-triazol-4-yl)benzoyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 3.398403
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.70911735
• LogD (pH = 7.4): -2.0029325
• Log P: 1.2053312
• 摩尔折射率: 98.8566 cm^3
• 极化性: 32.884037 Å^3
• 极化表面积: 97.11 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: 5
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.19
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 5