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

• ChemBase编号: 650673
• 分子式: C15H14FN5O2S
• 平均质量: 347.3673632
• 单一同位素质量: 347.08522393
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)NCc1nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)c1[nH]nc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C15H14FN5O2S/c1-24-8-13-18-14(23-21-13)7-17-15(22)12-6-11(19-20-12)9-2-4-10(16)5-3-9/h2-6H,7-8H2,1H3,(H,17,22)(H,19,20)
• InChIKey: DWXZYVXDWVJOSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.424802
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1365824
• LogD (pH = 7.4): 2.1326857
• Log P: 2.1366532
• 摩尔折射率: 90.2389 cm^3
• 极化性: 33.931564 Å^3
• 极化表面积: 96.7 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: 2
• Log P: 0.61
• LOG S: -2.25
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 6