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

• ChemBase编号: 409098
• 分子式: C17H19N5O3S
• 平均质量: 373.42946
• 单一同位素质量: 373.12086049
• SMILES: c1(n(nc(n1)CCSC)c1c(OC)cccc1)c1c(=O)[nH]c(=O)n(c1)C
• Canonical SMILES: CSCCc1nn(c(n1)c1cn(C)c(=O)[nH]c1=O)c1ccccc1OC
• InChI: InChI=1S/C17H19N5O3S/c1-21-10-11(16(23)19-17(21)24)15-18-14(8-9-26-3)20-22(15)12-6-4-5-7-13(12)25-2/h4-7,10H,8-9H2,1-3H3,(H,19,23,24)
• InChIKey: LFNLFLATOQRGRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-methoxyphenyl)-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-methoxyphenyl)-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl]-1-methyl-3H-pyrimidine-2,4-dione
• 别名: 5-{1-(2-methoxyphenyl)-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: 9.528566
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4700758
• LogD (pH = 7.4): 2.466926
• Log P: 2.4701166
• 摩尔折射率: 100.4999 cm^3
• 极化性: 38.30635 Å^3
• 极化表面积: 89.35 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: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.21
• 极化表面积: 94.8 Å^2
• 可自由旋转的化学键: 6