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

• ChemBase编号: 357079
• 分子式: C17H13ClFN3O2S
• 平均质量: 377.8204232
• 单一同位素质量: 377.04010357
• SMILES: n1(c(nnc1SCC(=O)O)Cc1c(F)cccc1)c1c(Cl)cccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1Cl)Cc1ccccc1F
• InChI: InChI=1S/C17H13ClFN3O2S/c18-12-6-2-4-8-14(12)22-15(9-11-5-1-3-7-13(11)19)20-21-17(22)25-10-16(23)24/h1-8H,9-10H2,(H,23,24)
• InChIKey: PSZPSBICRLJKRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7302883
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1829507
• LogD (pH = 7.4): 0.66334724
• Log P: 3.9592264
• 摩尔折射率: 106.8708 cm^3
• 极化性: 36.75118 Å^3
• 极化表面积: 68.01 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: 4
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.43
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 6