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

• ChemBase编号: 586922
• 分子式: C18H18FN5O
• 平均质量: 339.3668232
• 单一同位素质量: 339.14953844
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(C(=O)c1cnc(nc1)CC)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(Cc1c[nH]nc1c1ccc(cc1)F)C
• InChI: InChI=1S/C18H18FN5O/c1-3-16-20-8-13(9-21-16)18(25)24(2)11-14-10-22-23-17(14)12-4-6-15(19)7-5-12/h4-10H,3,11H2,1-2H3,(H,22,23)
• InChIKey: CNEDJOWZZITFRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylpyrimidine-5-carboxamide
• 别名: 2-ethyl-N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-5-pyrimidinecarboxamide

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): 2.6764243
• LogD (pH = 7.4): 2.6765563
• Log P: 2.676558
• 摩尔折射率: 94.126 cm^3
• 极化性: 35.66496 Å^3
• 极化表面积: 74.77 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: 0.95
• LOG S: -2.49
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5