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

• ChemBase编号: 832102
• 分子式: C16H17N5O3S
• 平均质量: 359.40288
• 单一同位素质量: 359.10521043
• SMILES: n1(ncc(c1)C(=O)NCc1nc(no1)CSC)c1c(OC)cccc1
• Canonical SMILES: CSCc1noc(n1)CNC(=O)c1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C16H17N5O3S/c1-23-13-6-4-3-5-12(13)21-9-11(7-18-21)16(22)17-8-15-19-14(10-25-2)20-24-15/h3-7,9H,8,10H2,1-2H3,(H,17,22)
• InChIKey: HELHZFFTOWHZCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-(2-methoxyphenyl)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrazole-4-carboxamide
• 别名: 1-(2-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: 12.834315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5610611
• LogD (pH = 7.4): 1.5610647
• Log P: 1.5610663
• 摩尔折射率: 96.5183 cm^3
• 极化性: 36.099743 Å^3
• 极化表面积: 95.07 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: 1
• Log P: 1.87
• LOG S: -3.42
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7