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

• ChemBase编号: 618143
• 分子式: C17H15N3O2S
• 平均质量: 325.3849
• 单一同位素质量: 325.08849774
• SMILES: n1(c(nnc1SCC(=O)O)C1CC1)c1c2c(ccc1)cccc2
• Canonical SMILES: OC(=O)CSc1nnc(n1c1cccc2c1cccc2)C1CC1
• InChI: InChI=1S/C17H15N3O2S/c21-15(22)10-23-17-19-18-16(12-8-9-12)20(17)14-7-3-5-11-4-1-2-6-13(11)14/h1-7,12H,8-10H2,(H,21,22)
• InChIKey: MYMWFLCXAXFMRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.072011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7019264
• LogD (pH = 7.4): 0.028002113
• Log P: 3.147413
• 摩尔折射率: 100.9771 cm^3
• 极化性: 36.02056 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.36
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 5