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

• ChemBase编号: 497951
• 分子式: C18H20FN5O2
• 平均质量: 357.3821032
• 单一同位素质量: 357.16010313
• SMILES: c1(C(=O)N(Cc2nc(no2)CC(C)C)C)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: CC(Cc1noc(n1)CN(C(=O)c1c[nH]nc1c1cccc(c1)F)C)C
• InChI: InChI=1S/C18H20FN5O2/c1-11(2)7-15-21-16(26-23-15)10-24(3)18(25)14-9-20-22-17(14)12-5-4-6-13(19)8-12/h4-6,8-9,11H,7,10H2,1-3H3,(H,20,22)
• InChIKey: HTMDZWMWSCFHHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.52974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.322001
• LogD (pH = 7.4): 3.321708
• Log P: 3.3220277
• 摩尔折射率: 96.5544 cm^3
• 极化性: 36.287273 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: 1.69
• LOG S: -3.25
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6