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

• ChemBase编号: 646358
• 分子式: C17H12FN5O2S
• 平均质量: 369.3728832
• 单一同位素质量: 369.06957387
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCc1nc(on1)c1sccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCc1noc(n1)c1cccs1
• InChI: InChI=1S/C17H12FN5O2S/c18-11-4-1-3-10(7-11)15-12(8-20-22-15)16(24)19-9-14-21-17(25-23-14)13-5-2-6-26-13/h1-8H,9H2,(H,19,24)(H,20,22)
• InChIKey: ASYAYKBJUQGINR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.651224
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1922178
• LogD (pH = 7.4): 3.1898627
• Log P: 3.1922712
• 摩尔折射率: 105.432 cm^3
• 极化性: 36.139378 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: 2.49
• LOG S: -4.02
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 5