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

• ChemBase编号: 394909
• 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)c1ccc(cc1)F)C(=O)N(Cc1nc(on1)C1CCC1)CC
• Canonical SMILES: CCN(C(=O)c1[nH]nc(c1)c1ccc(cc1)F)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C19H20FN5O2/c1-2-25(11-17-21-18(27-24-17)13-4-3-5-13)19(26)16-10-15(22-23-16)12-6-8-14(20)9-7-12/h6-10,13H,2-5,11H2,1H3,(H,22,23)
• InChIKey: VAXORQOWKJRLGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.395981
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3056622
• LogD (pH = 7.4): 3.3014972
• Log P: 3.3057356
• 摩尔折射率: 99.4042 cm^3
• 极化性: 37.40049 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: 1.33
• LOG S: -3.02
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6