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

• ChemBase编号: 417904
• 分子式: C18H20FN5O2
• 平均质量: 357.3821032
• 单一同位素质量: 357.16010313
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)N(CCc1nc(on1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)c1ccccc1F)CCc1noc(n1)C(C)C
• InChI: InChI=1S/C18H20FN5O2/c1-11(2)17-20-16(23-26-17)8-9-24(3)18(25)15-10-14(21-22-15)12-6-4-5-7-13(12)19/h4-7,10-11H,8-9H2,1-3H3,(H,21,22)
• InChIKey: QEVGQRRYMNFCHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.051178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1968014
• LogD (pH = 7.4): 3.18761
• Log P: 3.196927
• 摩尔折射率: 96.5562 cm^3
• 极化性: 36.29438 Å^3
• 极化表面积: 87.91 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: 1.49
• LOG S: -3.07
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6