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

• ChemBase编号: 819166
• 分子式: C16H16FN5O3
• 平均质量: 345.3283432
• 单一同位素质量: 345.12371762
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)NCc1nc(on1)CCOC
• Canonical SMILES: COCCc1onc(n1)CNC(=O)c1[nH]nc(c1)c1ccccc1F
• InChI: InChI=1S/C16H16FN5O3/c1-24-7-6-15-19-14(22-25-15)9-18-16(23)13-8-12(20-21-13)10-4-2-3-5-11(10)17/h2-5,8H,6-7,9H2,1H3,(H,18,23)(H,20,21)
• InChIKey: DRVKZKGRGJUKAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.069069
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5460179
• LogD (pH = 7.4): 1.5371937
• Log P: 1.5461389
• 摩尔折射率: 88.9115 cm^3
• 极化性: 33.36328 Å^3
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.18
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 7