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

• ChemBase编号: 609493
• 分子式: C17H14ClN3O3S
• 平均质量: 375.82936
• 单一同位素质量: 375.04444
• SMILES: n1(c(nnc1SCC(=O)O)Cc1ccc(cc1)O)c1cc(Cl)ccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1cccc(c1)Cl)Cc1ccc(cc1)O
• InChI: InChI=1S/C17H14ClN3O3S/c18-12-2-1-3-13(9-12)21-15(8-11-4-6-14(22)7-5-11)19-20-17(21)25-10-16(23)24/h1-7,9,22H,8,10H2,(H,23,24)
• InChIKey: VFAHNSPFCDXVJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.738034
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.742745
• LogD (pH = 7.4): 0.21826014
• Log P: 3.4085703
• 摩尔折射率: 108.6353 cm^3
• 极化性: 37.65778 Å^3
• 极化表面积: 88.24 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: 2
• Log P: 2.55
• LOG S: -3.15
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 6