2-ethyl-N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)pyrimidine-5-carboxamide

• ChemBase编号: 652093
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(n(nc(c1C)CC)c1ccccc1)NC(=O)c1cnc(nc1)CC
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)c1cnc(nc1)CC)c1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-4-16-13(3)18(24(23-16)15-9-7-6-8-10-15)22-19(25)14-11-20-17(5-2)21-12-14/h6-12H,4-5H2,1-3H3,(H,22,25)
• InChIKey: LQXZRAHVKIKBKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-(5-ethyl-4-methyl-2-phenylpyrazol-3-yl)pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.478809
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5820284
• LogD (pH = 7.4): 3.5822124
• Log P: 3.5822184
• 摩尔折射率: 99.3817 cm^3
• 极化性: 37.2028 Å^3
• 极化表面积: 72.7 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: 2.61
• LOG S: -3.88
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5