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

• ChemBase编号: 512248
• 分子式: C20H16FN5O2
• 平均质量: 377.3717432
• 单一同位素质量: 377.128803
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCc1ccc(c2nc(on2)C)cc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCc1ccc(cc1)c1noc(n1)C
• InChI: InChI=1S/C20H16FN5O2/c1-12-24-19(26-28-12)14-7-5-13(6-8-14)10-22-20(27)17-11-23-25-18(17)15-3-2-4-16(21)9-15/h2-9,11H,10H2,1H3,(H,22,27)(H,23,25)
• InChIKey: DMHNNBKAXDRYTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.668252
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5942054
• LogD (pH = 7.4): 3.5919416
• Log P: 3.5942578
• 摩尔折射率: 113.7816 cm^3
• 极化性: 39.164192 Å^3
• 极化表面积: 96.7 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: 5
• 质子供体: 2
• Log P: 3.16
• LOG S: -4.65
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 5