6-(2-methylpropyl)-4-[1-phenyl-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyrimidin-2-one

• ChemBase编号: 675464
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(nc(nn1c1ccccc1)C(C)C)c1nc(=O)[nH]c(c1)CC(C)C
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)c1nc(nn1c1ccccc1)C(C)C)C
• InChI: InChI=1S/C19H23N5O/c1-12(2)10-14-11-16(21-19(25)20-14)18-22-17(13(3)4)23-24(18)15-8-6-5-7-9-15/h5-9,11-13H,10H2,1-4H3,(H,20,21,25)
• InChIKey: SLSCJHCSZAODOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-methylpropyl)-4-[1-phenyl-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4-(5-isopropyl-2-phenyl-1,2,4-triazol-3-yl)-6-(2-methylpropyl)-1H-pyrimidin-2-one
• 别名: 6-isobutyl-4-(3-isopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)pyrimidin-2(1H)-one

理论计算性质

JChem

• 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
• Acid pKa: 10.139395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.458887
• LogD (pH = 7.4): 4.458174
• Log P: 4.4588966
• 摩尔折射率: 100.1528 cm^3
• 极化性: 37.660107 Å^3

Provided by Chembridge

• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.66