1-[(1-benzyl-3-methyl-1H-1,2,4-triazol-5-yl)methyl]-1,2-dihydropyrimidin-2-one

• ChemBase编号: 488263
• 分子式: C15H15N5O
• 平均质量: 281.3125
• 单一同位素质量: 281.12766013
• SMILES: c1(n(nc(n1)C)Cc1ccccc1)Cn1c(=O)nccc1
• Canonical SMILES: Cc1nc(n(n1)Cc1ccccc1)Cn1cccnc1=O
• InChI: InChI=1S/C15H15N5O/c1-12-17-14(11-19-9-5-8-16-15(19)21)20(18-12)10-13-6-3-2-4-7-13/h2-9H,10-11H2,1H3
• InChIKey: CZDDERXWIXNVQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8198167
• LogD (pH = 7.4): 1.820149
• Log P: 1.8201532
• 摩尔折射率: 91.2296 cm^3
• 极化性: 29.548656 Å^3
• 极化表面积: 63.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.67
• LOG S: -1.82
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 4