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

• ChemBase编号: 369167
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: c1(n(c(nn1)SCC(=O)O)c1ccc(C(=O)C)cc1)C1C(C1)(C)C
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccc(cc1)C(=O)C)C1CC1(C)C
• InChI: InChI=1S/C17H19N3O3S/c1-10(21)11-4-6-12(7-5-11)20-15(13-8-17(13,2)3)18-19-16(20)24-9-14(22)23/h4-7,13H,8-9H2,1-3H3,(H,22,23)
• InChIKey: MFRCZTNBNOMPKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8274999
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.61894065
• LogD (pH = 7.4): -0.9507561
• Log P: 2.206174
• 摩尔折射率: 103.9534 cm^3
• 极化性: 35.952183 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: 2.16
• LOG S: -3.17
• 极化表面积: 85.08 Å^2
• 可自由旋转的化学键: 6