5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methylphenyl]-1,2-dihydropyrimidin-2-one

• ChemBase编号: 841437
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: n1(c2c(c3c[nH]c(=O)nc3)ccc(c2)C)nc(cc1C)C
• Canonical SMILES: Cc1ccc(c(c1)n1nc(cc1C)C)c1cnc(=O)[nH]c1
• InChI: InChI=1S/C16H16N4O/c1-10-4-5-14(13-8-17-16(21)18-9-13)15(6-10)20-12(3)7-11(2)19-20/h4-9H,1-3H3,(H,17,18,21)
• InChIKey: COTXLFZLZHTGEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methylphenyl]-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 5-[2-(3,5-dimethylpyrazol-1-yl)-4-methylphenyl]-1H-pyrimidin-2-one
• 别名: 5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methylphenyl]-2(1H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.935502
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9505423
• LogD (pH = 7.4): 1.950717
• Log P: 1.9518527
• 摩尔折射率: 82.675 cm^3
• 极化性: 31.095312 Å^3
• 极化表面积: 59.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.57
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 2