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

• ChemBase编号: 773129
• 分子式: C14H17N3O4S
• 平均质量: 323.36748
• 单一同位素质量: 323.09397704
• SMILES: n1(c(nnc1SCC(=O)O)C(OC)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(SCC(=O)O)nnc1C(OC)C
• InChI: InChI=1S/C14H17N3O4S/c1-9(20-2)13-15-16-14(22-8-12(18)19)17(13)10-4-6-11(21-3)7-5-10/h4-7,9H,8H2,1-3H3,(H,18,19)
• InChIKey: OHQRHQKAJYMZME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.57353
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.30670062
• LogD (pH = 7.4): -1.7373022
• Log P: 1.6151114
• 摩尔折射率: 94.5382 cm^3
• 极化性: 32.575188 Å^3
• 极化表面积: 86.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.76
• LOG S: -1.81
• 极化表面积: 86.47 Å^2
• 可自由旋转的化学键: 7