N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase编号: 481948
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: n1(c(c(cn1)C)NC(=O)Cn1c(=O)nccc1)C(C1CC1)C
• Canonical SMILES: O=C(Nc1c(C)cnn1C(C1CC1)C)Cn1cccnc1=O
• InChI: InChI=1S/C15H19N5O2/c1-10-8-17-20(11(2)12-4-5-12)14(10)18-13(21)9-19-7-3-6-16-15(19)22/h3,6-8,11-12H,4-5,9H2,1-2H3,(H,18,21)
• InChIKey: MAQZLKVRQNSVKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.085275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7172188
• LogD (pH = 7.4): 0.7172699
• Log P: 0.71727955
• 摩尔折射率: 93.8961 cm^3
• 极化性: 30.560785 Å^3
• 极化表面积: 79.59 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: -0.33
• LOG S: -2.42
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 5