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

• ChemBase编号: 850577
• 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)c1ccncc1)C(=O)N(Cc1cn(nc1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)c1[nH]nc(c1)c1ccncc1)C
• InChI: InChI=1S/C20H17FN6O/c1-26(12-14-11-23-27(13-14)17-4-2-16(21)3-5-17)20(28)19-10-18(24-25-19)15-6-8-22-9-7-15/h2-11,13H,12H2,1H3,(H,24,25)
• InChIKey: GJDWJHGCCZYECC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.308826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2548206
• LogD (pH = 7.4): 2.2585125
• Log P: 2.2638202
• 摩尔折射率: 104.2927 cm^3
• 极化性: 40.027737 Å^3
• 极化表面积: 79.7 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: 0.58
• LOG S: -2.44
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5