2-{[4-(2-chlorophenyl)-5-(pyridin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase编号: 651019
• 分子式: C16H13ClN4O2S
• 平均质量: 360.81802
• 单一同位素质量: 360.04477436
• SMILES: n1(c(nnc1SCC(=O)O)Cc1ccncc1)c1c(Cl)cccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1Cl)Cc1ccncc1
• InChI: InChI=1S/C16H13ClN4O2S/c17-12-3-1-2-4-13(12)21-14(9-11-5-7-18-8-6-11)19-20-16(21)24-10-15(22)23/h1-8H,9-10H2,(H,22,23)
• InChIKey: UHFYGYKOPIOLIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5938041
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.90149564
• LogD (pH = 7.4): -0.6342604
• Log P: 1.6415124
• 摩尔折射率: 104.4975 cm^3
• 极化性: 36.163143 Å^3
• 极化表面积: 80.9 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: 3.38
• LOG S: -3.02
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 6