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

• ChemBase编号: 410558
• 分子式: C17H18ClN5O3
• 平均质量: 375.80952
• 单一同位素质量: 375.10981714
• SMILES: n1c(n(nc1c1ccc(cc1)Cl)CC(O)CC)Cn1c(=O)[nH]c(=O)cc1
• Canonical SMILES: CCC(Cn1nc(nc1Cn1ccc(=O)[nH]c1=O)c1ccc(cc1)Cl)O
• InChI: InChI=1S/C17H18ClN5O3/c1-2-13(24)9-23-14(10-22-8-7-15(25)20-17(22)26)19-16(21-23)11-3-5-12(18)6-4-11/h3-8,13,24H,2,9-10H2,1H3,(H,20,25,26)
• InChIKey: AYJMHOPWIGIHLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.749205
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3764107
• LogD (pH = 7.4): 2.3745594
• Log P: 2.3764822
• 摩尔折射率: 118.3341 cm^3
• 极化性: 37.02873 Å^3
• 极化表面积: 100.35 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: 2
• Log P: 1.74
• LOG S: -3.43
• 极化表面积: 105.8 Å^2
• 可自由旋转的化学键: 6