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

• ChemBase编号: 746753
• 分子式: C17H17N3O3S
• 平均质量: 343.40018
• 单一同位素质量: 343.09906242
• SMILES: n1(c(nnc1SCC(=O)O)C(OC)C)c1c2c(ccc1)cccc2
• Canonical SMILES: COC(c1nnc(n1c1cccc2c1cccc2)SCC(=O)O)C
• InChI: InChI=1S/C17H17N3O3S/c1-11(23-2)16-18-19-17(24-10-15(21)22)20(16)14-9-5-7-12-6-3-4-8-13(12)14/h3-9,11H,10H2,1-2H3,(H,21,22)
• InChIKey: ORTQKUHNYHWQNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0324264
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2835715
• LogD (pH = 7.4): -0.37810344
• Log P: 2.7622595
• 摩尔折射率: 104.5252 cm^3
• 极化性: 37.51351 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: 1.93
• LOG S: -2.96
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 6