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

• ChemBase编号: 487593
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)NCc1nc(no1)C1CCCCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1F)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C19H20FN5O2/c20-14-9-5-4-8-13(14)15-10-16(24-23-15)19(26)21-11-17-22-18(25-27-17)12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7,11H2,(H,21,26)(H,23,24)
• InChIKey: XWBSDYOBZJCJCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.068607
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5607219
• LogD (pH = 7.4): 3.5518885
• Log P: 3.560843
• 摩尔折射率: 98.9609 cm^3
• 极化性: 37.409058 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: 2.59
• LOG S: -4.1
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 5