1-methyl-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 825558
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCCc1nc(C)cc(=O)[nH]1)C
• InChI: InChI=1S/C15H21N5O2/c1-4-5-11-9-12(20(3)19-11)15(22)16-7-6-13-17-10(2)8-14(21)18-13/h8-9H,4-7H2,1-3H3,(H,16,22)(H,17,18,21)
• InChIKey: QPLNRSKHYUAZLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-5-propylpyrazole-3-carboxamide
• 别名: 1-methyl-N-[2-(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.24703
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.30305478
• LogD (pH = 7.4): 0.2977979
• Log P: 0.30322856
• 摩尔折射率: 95.9425 cm^3
• 极化性: 31.081255 Å^3
• 极化表面积: 88.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.04
• LOG S: -2.76
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 6