N-[(5-ethylpyridin-2-yl)methyl]-3-(2-fluorophenyl)-N-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 574553
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)c1[nH]nc(c1)c1ccccc1F)C
• InChI: InChI=1S/C19H19FN4O/c1-3-13-8-9-14(21-11-13)12-24(2)19(25)18-10-17(22-23-18)15-6-4-5-7-16(15)20/h4-11H,3,12H2,1-2H3,(H,22,23)
• InChIKey: SFCHYPAQRBCEOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-3-(2-fluorophenyl)-N-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-5-(2-fluorophenyl)-N-methyl-2H-pyrazole-3-carboxamide
• 别名: N-[(5-ethyl-2-pyridinyl)methyl]-3-(2-fluorophenyl)-N-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.044983
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1685054
• LogD (pH = 7.4): 3.2073247
• Log P: 3.2174637
• 摩尔折射率: 95.051 cm^3
• 极化性: 36.561302 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -2.09
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5