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

• ChemBase编号: 330475
• 分子式: C13H19N5O2S
• 平均质量: 309.38726
• 单一同位素质量: 309.12594587
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCc1nc(no1)CSC
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCc1onc(n1)CSC
• InChI: InChI=1S/C13H19N5O2S/c1-4-5-18-9(2)10(6-15-18)13(19)14-7-12-16-11(8-21-3)17-20-12/h6H,4-5,7-8H2,1-3H3,(H,14,19)
• InChIKey: OGOLTRMCNMESLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.295794
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1050482
• LogD (pH = 7.4): 1.1050915
• Log P: 1.1050925
• 摩尔折射率: 95.0191 cm^3
• 极化性: 30.552898 Å^3
• 极化表面积: 85.84 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: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.39
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7