5-[1-(2-hydroxybutyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 356354
• 分子式: C14H21N5O3S
• 平均质量: 339.41324
• 单一同位素质量: 339.13651056
• SMILES: c1(c2n(nc(n2)CCSC)CC(O)CC)c(=O)[nH]c(=O)n(c1)C
• Canonical SMILES: CSCCc1nn(c(n1)c1cn(C)c(=O)[nH]c1=O)CC(CC)O
• InChI: InChI=1S/C14H21N5O3S/c1-4-9(20)7-19-12(15-11(17-19)5-6-23-3)10-8-18(2)14(22)16-13(10)21/h8-9,20H,4-7H2,1-3H3,(H,16,21,22)
• InChIKey: NPSBLZHVGXKHMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-hydroxybutyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[2-(2-hydroxybutyl)-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl]-1-methyl-3H-pyrimidine-2,4-dione
• 别名: 5-{1-(2-hydroxybutyl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}-1-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.530286
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2263423
• LogD (pH = 7.4): 1.2232054
• Log P: 1.2263832
• 摩尔折射率: 99.8135 cm^3
• 极化性: 33.48845 Å^3
• 极化表面积: 100.35 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: 5
• 质子供体: 2
• Log P: -0.34
• LOG S: -2.69
• 极化表面积: 105.8 Å^2
• 可自由旋转的化学键: 7