1-{[1-(4-methoxyphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl}-1,2-dihydropyrimidin-2-one

• ChemBase编号: 668390
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(n(nc(n1)CC(C)C)c1ccc(cc1)OC)Cn1c(=O)nccc1
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1Cn1cccnc1=O)CC(C)C
• InChI: InChI=1S/C18H21N5O2/c1-13(2)11-16-20-17(12-22-10-4-9-19-18(22)24)23(21-16)14-5-7-15(25-3)8-6-14/h4-10,13H,11-12H2,1-3H3
• InChIKey: WJKHIZKMCQRINY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(4-methoxyphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl}-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{[2-(4-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl}pyrimidin-2-one
• 别名: 1-{[3-isobutyl-1-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl}pyrimidin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9268217
• LogD (pH = 7.4): 2.9269423
• Log P: 2.926944
• 摩尔折射率: 96.315 cm^3
• 极化性: 36.496452 Å^3
• 极化表面积: 72.61 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: 0
• Log P: 1.94
• LOG S: -3.33
• 极化表面积: 74.83 Å^2
• 可自由旋转的化学键: 6