2-{[5-(furan-2-yl)-4-(2-methoxy-5-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase编号: 529478
• 分子式: C16H15N3O4S
• 平均质量: 345.373
• 单一同位素质量: 345.07832698
• SMILES: n1(c(nnc1SCC(=O)O)c1occc1)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1n1c(SCC(=O)O)nnc1c1ccco1)C
• InChI: InChI=1S/C16H15N3O4S/c1-10-5-6-12(22-2)11(8-10)19-15(13-4-3-7-23-13)17-18-16(19)24-9-14(20)21/h3-8H,9H2,1-2H3,(H,20,21)
• InChIKey: MDDYKTLNFOVSRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.3542924
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5218823
• LogD (pH = 7.4): -0.22700684
• Log P: 2.6958423
• 摩尔折射率: 111.6839 cm^3
• 极化性: 35.260162 Å^3
• 极化表面积: 90.38 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: 6
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.59
• 极化表面积: 90.38 Å^2
• 可自由旋转的化学键: 6