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

• ChemBase编号: 844667
• 分子式: C13H18N4OS2
• 平均质量: 310.43822
• 单一同位素质量: 310.09220322
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCc1csc(n1)CSC
• InChI: InChI=1S/C13H18N4OS2/c1-3-4-9-5-11(17-16-9)13(18)14-6-10-7-20-12(15-10)8-19-2/h5,7H,3-4,6,8H2,1-2H3,(H,14,18)(H,16,17)
• InChIKey: QBBCWOUSZQDSTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.791986
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.749402
• LogD (pH = 7.4): 1.7478824
• Log P: 1.7495991
• 摩尔折射率: 83.6371 cm^3
• 极化性: 31.418428 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 1.57
• LOG S: -2.81
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7