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

• ChemBase编号: 415968
• 分子式: C18H15N3O3S
• 平均质量: 353.395
• 单一同位素质量: 353.08341236
• SMILES: n1(c(nc(n1)C1CC1)c1cc(sc1)C(=O)C)c1c(C(=O)O)cccc1
• Canonical SMILES: CC(=O)c1scc(c1)c1nc(nn1c1ccccc1C(=O)O)C1CC1
• InChI: InChI=1S/C18H15N3O3S/c1-10(22)15-8-12(9-25-15)17-19-16(11-6-7-11)20-21(17)14-5-3-2-4-13(14)18(23)24/h2-5,8-9,11H,6-7H2,1H3,(H,23,24)
• InChIKey: CGINXIBKDXVIJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(5-acetylthiophen-3-yl)-3-cyclopropyl-1H-1,2,4-triazol-1-yl]benzoic acid
• IUPAC传统名: 2-[5-(5-acetylthiophen-3-yl)-3-cyclopropyl-1,2,4-triazol-1-yl]benzoic acid
• 别名: 2-[5-(5-acetyl-3-thienyl)-3-cyclopropyl-1H-1,2,4-triazol-1-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.3512554
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4188716
• LogD (pH = 7.4): 0.096044876
• Log P: 3.557884
• 摩尔折射率: 105.2679 cm^3
• 极化性: 36.27159 Å^3
• 极化表面积: 85.08 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: 1
• Log P: 2.98
• LOG S: -4.32
• 极化表面积: 85.08 Å^2
• 可自由旋转的化学键: 5