N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide

• ChemBase编号: 336555
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(n(nc(c1C)CC)c1ccccc1)NC(=O)Cn1c(=O)[nH]c(=O)c(c1)C
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)Cn1cc(C)c(=O)[nH]c1=O)c1ccccc1
• InChI: InChI=1S/C19H21N5O3/c1-4-15-13(3)17(24(22-15)14-8-6-5-7-9-14)20-16(25)11-23-10-12(2)18(26)21-19(23)27/h5-10H,4,11H2,1-3H3,(H,20,25)(H,21,26,27)
• InChIKey: AIKYMYWGOJVBHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-(5-ethyl-4-methyl-2-phenylpyrazol-3-yl)-2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetamide
• 别名: N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.997783
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.196457
• LogD (pH = 7.4): 2.1955726
• Log P: 2.1966577
• 摩尔折射率: 101.4596 cm^3
• 极化性: 38.327198 Å^3
• 极化表面积: 96.33 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: 2
• Log P: 1.44
• LOG S: -3.11
• 极化表面积: 101.78 Å^2
• 可自由旋转的化学键: 5