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

• ChemBase编号: 472853
• 分子式: C17H12FN7O2
• 平均质量: 365.3212832
• 单一同位素质量: 365.10365088
• SMILES: c1(nc(on1)CNC(=O)c1c(n[nH]c1)c1cc(F)ccc1)c1ncccn1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C17H12FN7O2/c18-11-4-1-3-10(7-11)14-12(8-22-24-14)17(26)21-9-13-23-16(25-27-13)15-19-5-2-6-20-15/h1-8H,9H2,(H,21,26)(H,22,24)
• InChIKey: IMFNFJQLDNXIPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.648597
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3254416
• LogD (pH = 7.4): 2.3230722
• Log P: 2.3254952
• 摩尔折射率: 115.6071 cm^3
• 极化性: 35.05486 Å^3
• 极化表面积: 122.48 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: 7
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.73
• 极化表面积: 122.48 Å^2
• 可自由旋转的化学键: 5