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

• ChemBase编号: 787874
• 分子式: C16H16FN5O2S
• 平均质量: 361.3939432
• 单一同位素质量: 361.100874
• SMILES: n1(c(nc(n1)CCSC)Cn1c(=O)[nH]c(=O)cc1)c1c(F)cccc1
• Canonical SMILES: CSCCc1nn(c(n1)Cn1ccc(=O)[nH]c1=O)c1ccccc1F
• InChI: InChI=1S/C16H16FN5O2S/c1-25-9-7-13-18-14(10-21-8-6-15(23)19-16(21)24)22(20-13)12-5-3-2-4-11(12)17/h2-6,8H,7,9-10H2,1H3,(H,19,23,24)
• InChIKey: CVDQDJSWLSSZEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.499189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5275533
• LogD (pH = 7.4): 2.5242927
• Log P: 2.5277069
• 摩尔折射率: 94.2634 cm^3
• 极化性: 35.414833 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: 1.64
• LOG S: -3.24
• 极化表面积: 85.57 Å^2
• 可自由旋转的化学键: 6