N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-4-propylpyrimidine-5-carboxamide

• ChemBase编号: 609869
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(C(=O)c1c(ncnc1)CCC)C
• Canonical SMILES: CCCc1ncncc1C(=O)N(Cc1c[nH]nc1c1ccc(cc1)F)C
• InChI: InChI=1S/C19H20FN5O/c1-3-4-17-16(10-21-12-22-17)19(26)25(2)11-14-9-23-24-18(14)13-5-7-15(20)8-6-13/h5-10,12H,3-4,11H2,1-2H3,(H,23,24)
• InChIKey: LGHNEBICCZHPOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-4-propylpyrimidine-5-carboxamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-4-propylpyrimidine-5-carboxamide
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-4-propylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.496703
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8284998
• LogD (pH = 7.4): 2.8286355
• Log P: 2.8286374
• 摩尔折射率: 98.6941 cm^3
• 极化性: 37.502754 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.19
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6