N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 650514
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: c1(n(nc(c1C)CC)c1ccccc1)NC(=O)c1cc(=O)[nH]c(=O)[nH]1
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)c1cc(=O)[nH]c(=O)[nH]1)c1ccccc1
• InChI: InChI=1S/C17H17N5O3/c1-3-12-10(2)15(22(21-12)11-7-5-4-6-8-11)20-16(24)13-9-14(23)19-17(25)18-13/h4-9H,3H2,1-2H3,(H,20,24)(H2,18,19,23,25)
• InChIKey: ISMJIJKRBSVRSR-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)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-(5-ethyl-4-methyl-2-phenylpyrazol-3-yl)-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.281145
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7268264
• LogD (pH = 7.4): 1.7214644
• Log P: 1.7270743
• 摩尔折射率: 93.4265 cm^3
• 极化性: 34.6556 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: 0.71
• LOG S: -2.28
• 极化表面积: 112.64 Å^2
• 可自由旋转的化学键: 4