2-{3-[2-(methylsulfanyl)ethyl]-5-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 692435
• 分子式: C15H19N7O2S
• 平均质量: 361.42206
• 单一同位素质量: 361.13209388
• SMILES: c1(n(nc(n1)CCSC)CC(=O)O)c1nc2n(c(c1)C(C)C)ncn2
• Canonical SMILES: CSCCc1nn(c(n1)c1cc(C(C)C)n2c(n1)ncn2)CC(=O)O
• InChI: InChI=1S/C15H19N7O2S/c1-9(2)11-6-10(18-15-16-8-17-22(11)15)14-19-12(4-5-25-3)20-21(14)7-13(23)24/h6,8-9H,4-5,7H2,1-3H3,(H,23,24)
• InChIKey: VGEBIKZAYWIBST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(methylsulfanyl)ethyl]-5-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: (5-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl)acetic acid
• 别名: {5-(7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.6958385
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.6824788
• LogD (pH = 7.4): -0.856501
• Log P: 2.4864914
• 摩尔折射率: 128.3475 cm^3
• 极化性: 35.945183 Å^3
• 极化表面积: 111.09 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: 7
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.45
• 极化表面积: 111.09 Å^2
• 可自由旋转的化学键: 7