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

• ChemBase编号: 390003
• 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)Cc1cnccc1)c1cc(Cl)ccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1cccc(c1)Cl)Cc1cccnc1
• InChI: InChI=1S/C16H13ClN4O2S/c17-12-4-1-5-13(8-12)21-14(7-11-3-2-6-18-9-11)19-20-16(21)24-10-15(22)23/h1-6,8-9H,7,10H2,(H,22,23)
• InChIKey: KMGARMBRQGBABB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6003604
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0645316
• LogD (pH = 7.4): -0.477067
• Log P: 1.5293032
• 摩尔折射率: 104.4975 cm^3
• 极化性: 36.152946 Å^3
• 极化表面积: 80.9 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: 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