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

• ChemBase编号: 659863
• 分子式: C18H17N3O3S
• 平均质量: 355.41088
• 单一同位素质量: 355.09906242
• SMILES: n1(c(nnc1SCC(=O)O)c1cc(OC)ccc1)c1c(C)cccc1
• Canonical SMILES: COc1cccc(c1)c1nnc(n1c1ccccc1C)SCC(=O)O
• InChI: InChI=1S/C18H17N3O3S/c1-12-6-3-4-9-15(12)21-17(13-7-5-8-14(10-13)24-2)19-20-18(21)25-11-16(22)23/h3-10H,11H2,1-2H3,(H,22,23)
• InChIKey: BEGVOCCBZLXBRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.904207
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.032735
• LogD (pH = 7.4): 0.42354268
• Log P: 3.6355956
• 摩尔折射率: 119.293 cm^3
• 极化性: 38.34894 Å^3
• 极化表面积: 77.24 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: 3.32
• LOG S: -4.23
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 6