N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 661906
• 分子式: C15H17N5OS2
• 平均质量: 347.45838
• 单一同位素质量: 347.08745219
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCc1n(c(nc1)SC)C
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C15H17N5OS2/c1-9-4-5-13(23-9)11-6-12(19-18-11)14(21)16-7-10-8-17-15(22-3)20(10)2/h4-6,8H,7H2,1-3H3,(H,16,21)(H,18,19)
• InChIKey: YISCQQBKWSFSOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 94.8822 cm^3
• 极化性: 36.27778 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.9885025
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6950927
• LogD (pH = 7.4): 2.7778316
• Log P: 2.7899792

Provided by Chembridge

• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.07