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

• ChemBase编号: 492155
• 分子式: C18H18FN5O2
• 平均质量: 355.3662232
• 单一同位素质量: 355.14445306
• SMILES: n1(nc(c(c1C)C(=O)NCCc1cc(=O)[nH]cn1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)C(=O)NCCc1nc[nH]c(=O)c1)C
• InChI: InChI=1S/C18H18FN5O2/c1-11-17(12(2)24(23-11)15-5-3-13(19)4-6-15)18(26)20-8-7-14-9-16(25)22-10-21-14/h3-6,9-10H,7-8H2,1-2H3,(H,20,26)(H,21,22,25)
• InChIKey: DDLKWAYXVFOXSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.431162
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.78266174
• LogD (pH = 7.4): 0.77936536
• Log P: 0.782931
• 摩尔折射率: 97.1785 cm^3
• 极化性: 35.489166 Å^3
• 极化表面积: 88.38 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: 0.17
• LOG S: -3.25
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5