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

• ChemBase编号: 454431
• 分子式: C15H15N5O3S
• 平均质量: 345.3763
• 单一同位素质量: 345.08956037
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCc1nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)c1[nH]nc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C15H15N5O3S/c1-24-8-13-17-14(23-20-13)7-16-15(22)12-6-11(18-19-12)9-2-4-10(21)5-3-9/h2-6,21H,7-8H2,1H3,(H,16,22)(H,18,19)
• InChIKey: GLYMSWBMVOJCTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.1459255
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7101132
• LogD (pH = 7.4): 1.7026016
• Log P: 1.710232
• 摩尔折射率: 92.0034 cm^3
• 极化性: 34.84811 Å^3
• 极化表面积: 116.93 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: 6
• 质子供体: 3
• Log P: -0.1
• LOG S: -2.36
• 极化表面积: 116.93 Å^2
• 可自由旋转的化学键: 6