4-[5-oxo-3-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-4-yl]benzoic acid

• ChemBase编号: 735086
• 分子式: C17H15N3O3
• 平均质量: 309.3193
• 单一同位素质量: 309.11134136
• SMILES: n1(c(=O)[nH]nc1CCc1ccccc1)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)n1c(CCc2ccccc2)n[nH]c1=O
• InChI: InChI=1S/C17H15N3O3/c21-16(22)13-7-9-14(10-8-13)20-15(18-19-17(20)23)11-6-12-4-2-1-3-5-12/h1-5,7-10H,6,11H2,(H,19,23)(H,21,22)
• InChIKey: OLISFSRZJUTBHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-oxo-3-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-4-yl]benzoic acid
• IUPAC传统名: 4-[3-oxo-5-(2-phenylethyl)-2H-1,2,4-triazol-4-yl]benzoic acid
• 别名: 4-[5-oxo-3-(2-phenylethyl)-1,5-dihydro-4H-1,2,4-triazol-4-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0392756
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7864039
• LogD (pH = 7.4): 0.11793442
• Log P: 3.2582674
• 摩尔折射率: 84.419 cm^3
• 极化性: 31.878428 Å^3
• 极化表面积: 82.0 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: 2
• Log P: 3.49
• LOG S: -4.43
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 5