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

• ChemBase编号: 665424
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(C(=O)CCc1cnccc1)C
• Canonical SMILES: Fc1ccc(cc1)c1[nH]ncc1CN(C(=O)CCc1cccnc1)C
• InChI: InChI=1S/C19H19FN4O/c1-24(18(25)9-4-14-3-2-10-21-11-14)13-16-12-22-23-19(16)15-5-7-17(20)8-6-15/h2-3,5-8,10-12H,4,9,13H2,1H3,(H,22,23)
• InChIKey: SAXYGPGCKHQFHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}-N-methyl-3-(pyridin-3-yl)propanamide
• 别名: N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-pyridin-3-ylpropanamide

理论计算性质

JChem

• Acid pKa: 11.587802
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1248715
• LogD (pH = 7.4): 2.2155344
• Log P: 2.2168853
• 摩尔折射率: 94.9554 cm^3
• 极化性: 36.82921 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.65
• LOG S: -1.78
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6