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

• ChemBase编号: 339243
• 分子式: C18H20FN5O2
• 平均质量: 357.3821032
• 单一同位素质量: 357.16010313
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCc1nc(no1)c1c(F)cccc1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCc1onc(n1)c1ccccc1F)C)C
• InChI: InChI=1S/C18H20FN5O2/c1-11(2)8-12-9-15(24(3)22-12)18(25)20-10-16-21-17(23-26-16)13-6-4-5-7-14(13)19/h4-7,9,11H,8,10H2,1-3H3,(H,20,25)
• InChIKey: AKKQFYFOXMCDEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.970145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9975684
• LogD (pH = 7.4): 2.997654
• Log P: 2.9976552
• 摩尔折射率: 117.3652 cm^3
• 极化性: 35.571774 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.78
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6