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

• ChemBase编号: 507904
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: n1c(nn(c1Cc1c(=O)[nH]c(nc1)C)Cc1ccccc1)C1CC1
• Canonical SMILES: Cc1ncc(c(=O)[nH]1)Cc1nc(nn1Cc1ccccc1)C1CC1
• InChI: InChI=1S/C18H19N5O/c1-12-19-10-15(18(24)20-12)9-16-21-17(14-7-8-14)22-23(16)11-13-5-3-2-4-6-13/h2-6,10,14H,7-9,11H2,1H3,(H,19,20,24)
• InChIKey: LVYHIPJGOXIGEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.238037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3204825
• LogD (pH = 7.4): 2.314903
• Log P: 2.3206217
• 摩尔折射率: 102.5419 cm^3
• 极化性: 34.34082 Å^3
• 极化表面积: 72.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.39
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5