5-{[3-(2-chlorophenoxymethyl)-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 463759
• 分子式: C16H16ClN5O4
• 平均质量: 377.78234
• 单一同位素质量: 377.0890817
• SMILES: n1c(n(nc1COc1c(Cl)cccc1)CCO)Cc1c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: OCCn1nc(nc1Cc1c[nH]c(=O)[nH]c1=O)COc1ccccc1Cl
• InChI: InChI=1S/C16H16ClN5O4/c17-11-3-1-2-4-12(11)26-9-13-19-14(22(21-13)5-6-23)7-10-8-18-16(25)20-15(10)24/h1-4,8,23H,5-7,9H2,(H2,18,20,24,25)
• InChIKey: FTNAAGKTGOWHPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(2-chlorophenoxymethyl)-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{[5-(2-chlorophenoxymethyl)-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{[3-[(2-chlorophenoxy)methyl]-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]methyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.687029
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.8527315
• LogD (pH = 7.4): 0.8505499
• Log P: 0.85276747
• 摩尔折射率: 104.2089 cm^3
• 极化性: 35.300186 Å^3
• 极化表面积: 118.37 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: 3
• Log P: 0.82
• LOG S: -2.65
• 极化表面积: 125.89 Å^2
• 可自由旋转的化学键: 7