2-{3-[2-(methylsulfanyl)ethyl]-5-[(2-oxo-1,2-dihydropyrimidin-1-yl)methyl]-1H-1,2,4-triazol-1-yl}benzoic acid

• ChemBase编号: 418826
• 分子式: C17H17N5O3S
• 平均质量: 371.41358
• 单一同位素质量: 371.10521043
• SMILES: n1(c(nc(n1)CCSC)Cn1c(=O)nccc1)c1c(C(=O)O)cccc1
• Canonical SMILES: CSCCc1nn(c(n1)Cn1cccnc1=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C17H17N5O3S/c1-26-10-7-14-19-15(11-21-9-4-8-18-17(21)25)22(20-14)13-6-3-2-5-12(13)16(23)24/h2-6,8-9H,7,10-11H2,1H3,(H,23,24)
• InChIKey: IXXXAHJXRUUGMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(methylsulfanyl)ethyl]-5-[(2-oxo-1,2-dihydropyrimidin-1-yl)methyl]-1H-1,2,4-triazol-1-yl}benzoic acid
• IUPAC传统名: 2-{3-[2-(methylsulfanyl)ethyl]-5-[(2-oxopyrimidin-1-yl)methyl]-1,2,4-triazol-1-yl}benzoic acid
• 别名: 2-{3-[2-(methylthio)ethyl]-5-[(2-oxopyrimidin-1(2H)-yl)methyl]-1H-1,2,4-triazol-1-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.3727515
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.1557112
• LogD (pH = 7.4): -1.1705678
• Log P: 2.093742
• 摩尔折射率: 100.4127 cm^3
• 极化性: 37.56911 Å^3
• 极化表面积: 100.68 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: 1.57
• LOG S: -3.25
• 极化表面积: 102.9 Å^2
• 可自由旋转的化学键: 7