N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 707992
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: c1(c(n(nc1)c1ccccc1)C)C(NC(=O)c1c(=O)[nH]c(=O)[nH]c1)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NC(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H17N5O3/c1-10(20-15(23)14-8-18-17(25)21-16(14)24)13-9-19-22(11(13)2)12-6-4-3-5-7-12/h3-10H,1-2H3,(H,20,23)(H2,18,21,24,25)
• InChIKey: DAOHNJWAGVSXOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]-2,4-dioxo-1,3-dihydropyrimidine-5-carboxamide
• 别名: N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.974603
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.5748754
• LogD (pH = 7.4): 0.5638296
• Log P: 0.57511353
• 摩尔折射率: 91.3053 cm^3
• 极化性: 34.73829 Å^3
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.77
• LOG S: -2.33
• 极化表面积: 112.64 Å^2
• 可自由旋转的化学键: 4