3-[3-(oxolan-3-yl)-5-(1H-pyrrol-3-yl)-1H-1,2,4-triazol-1-yl]benzoic acid

• ChemBase编号: 671853
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: n1c(n(nc1C1COCC1)c1cc(C(=O)O)ccc1)c1c[nH]cc1
• Canonical SMILES: OC(=O)c1cccc(c1)n1nc(nc1c1c[nH]cc1)C1COCC1
• InChI: InChI=1S/C17H16N4O3/c22-17(23)11-2-1-3-14(8-11)21-16(12-4-6-18-9-12)19-15(20-21)13-5-7-24-10-13/h1-4,6,8-9,13,18H,5,7,10H2,(H,22,23)
• InChIKey: IEIAAEYFPJDSNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9307709
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.93682855
• LogD (pH = 7.4): -0.711233
• Log P: 2.5140316
• 摩尔折射率: 99.3305 cm^3
• 极化性: 34.081406 Å^3
• 极化表面积: 93.03 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: 5
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.27
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 4