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

• ChemBase编号: 748633
• 分子式: C20H17FN6O
• 平均质量: 376.3869832
• 单一同位素质量: 376.14478741
• SMILES: c1(cc(n[nH]1)c1ncccc1)C(=O)N(Cc1c(n[nH]c1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN(C(=O)c1[nH]nc(c1)c1ccccn1)C
• InChI: InChI=1S/C20H17FN6O/c1-27(12-14-11-23-26-19(14)13-5-7-15(21)8-6-13)20(28)18-10-17(24-25-18)16-4-2-3-9-22-16/h2-11H,12H2,1H3,(H,23,26)(H,24,25)
• InChIKey: IMGMNZORQJUTQS-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-3-(pyridin-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-5-(pyridin-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-pyridin-2-yl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.828113
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9007723
• LogD (pH = 7.4): 2.885595
• Log P: 2.9011116
• 摩尔折射率: 104.0106 cm^3
• 极化性: 40.71224 Å^3
• 极化表面积: 90.56 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: 2
• Log P: 0.61
• LOG S: -2.46
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 5