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

• ChemBase编号: 710068
• 分子式: C16H17N5O3S
• 平均质量: 359.40288
• 单一同位素质量: 359.10521043
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCc1nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)c1c[nH]nc1c1cccc(c1)OC
• InChI: InChI=1S/C16H17N5O3S/c1-23-11-5-3-4-10(6-11)15-12(7-18-20-15)16(22)17-8-14-19-13(9-25-2)21-24-14/h3-7H,8-9H2,1-2H3,(H,17,22)(H,18,20)
• InChIKey: WUEGPJPQDPMMSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.71447
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9179207
• LogD (pH = 7.4): 1.915888
• Log P: 1.9179709
• 摩尔折射率: 96.6082 cm^3
• 极化性: 36.755695 Å^3
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.75
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 7