2-{[4-(3-acetylphenyl)-5-cyclopropyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase编号: 554969
• 分子式: C15H15N3O3S
• 平均质量: 317.3629
• 单一同位素质量: 317.08341236
• SMILES: n1(c(nnc1SCC(=O)O)C1CC1)c1cc(C(=O)C)ccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1cccc(c1)C(=O)C)C1CC1
• InChI: InChI=1S/C15H15N3O3S/c1-9(19)11-3-2-4-12(7-11)18-14(10-5-6-10)16-17-15(18)22-8-13(20)21/h2-4,7,10H,5-6,8H2,1H3,(H,20,21)
• InChIKey: PDLUKLHJOURBMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(3-acetylphenyl)-5-cyclopropyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC传统名: {[4-(3-acetylphenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• 别名: {[4-(3-acetylphenyl)-5-cyclopropyl-4H-1,2,4-triazol-3-yl]thio}acetic acid

理论计算性质

JChem

• Acid pKa: 3.5625496
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.23206691
• LogD (pH = 7.4): -1.6455675
• Log P: 1.5663673
• 摩尔折射率: 94.9297 cm^3
• 极化性: 32.280773 Å^3
• 极化表面积: 85.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -1.86
• 极化表面积: 85.08 Å^2
• 可自由旋转的化学键: 6