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

• ChemBase编号: 456581
• 分子式: C18H14FN7O
• 平均质量: 363.3484632
• 单一同位素质量: 363.12438632
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCc1nc(n[nH]1)c1ccncc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C18H14FN7O/c19-13-3-1-2-12(8-13)16-14(9-22-25-16)18(27)21-10-15-23-17(26-24-15)11-4-6-20-7-5-11/h1-9H,10H2,(H,21,27)(H,22,25)(H,23,24,26)
• InChIKey: OREKDPGJJKTHNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.757965
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.1592903
• LogD (pH = 7.4): 2.009429
• Log P: 2.162806
• 摩尔折射率: 108.7564 cm^3
• 极化性: 37.328007 Å^3
• 极化表面积: 112.24 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: 5
• 质子供体: 3
• Log P: 1.38
• LOG S: -3.03
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 5