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

• ChemBase编号: 502642
• 分子式: C17H18FN5O2S
• 平均质量: 375.4205232
• 单一同位素质量: 375.11652406
• SMILES: n1(c(nc(n1)CCSC)Cc1c(=O)n(c(=O)[nH]c1)C)c1c(F)cccc1
• Canonical SMILES: CSCCc1nn(c(n1)Cc1c[nH]c(=O)n(c1=O)C)c1ccccc1F
• InChI: InChI=1S/C17H18FN5O2S/c1-22-16(24)11(10-19-17(22)25)9-15-20-14(7-8-26-2)21-23(15)13-6-4-3-5-12(13)18/h3-6,10H,7-9H2,1-2H3,(H,19,25)
• InChIKey: JIWGCWALFAJXEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.646204
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4984593
• LogD (pH = 7.4): 2.498238
• Log P: 2.4984825
• 摩尔折射率: 98.8023 cm^3
• 极化性: 37.24613 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.37
• 极化表面积: 85.57 Å^2
• 可自由旋转的化学键: 6