1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-N-(prop-2-en-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 376818
• 分子式: C19H18FN5O
• 平均质量: 351.3775232
• 单一同位素质量: 351.14953844
• SMILES: n1(c2nc(c(cn2)C)c2ccc(cc2)F)c(c(cn1)C(=O)NCC=C)C
• Canonical SMILES: C=CCNC(=O)c1cnn(c1C)c1ncc(c(n1)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H18FN5O/c1-4-9-21-18(26)16-11-23-25(13(16)3)19-22-10-12(2)17(24-19)14-5-7-15(20)8-6-14/h4-8,10-11H,1,9H2,2-3H3,(H,21,26)
• InChIKey: WGQBKGVGWNCZAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-N-(prop-2-en-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-N-(prop-2-en-1-yl)pyrazole-4-carboxamide
• 别名: N-allyl-1-[4-(4-fluorophenyl)-5-methyl-2-pyrimidinyl]-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.595436
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5086572
• LogD (pH = 7.4): 3.508666
• Log P: 3.5086665
• 摩尔折射率: 99.3393 cm^3
• 极化性: 37.203236 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: 5
• 质子供体: 1
• Log P: 2.72
• LOG S: -5.67
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5