1-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-2-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-1H-imidazole

• ChemBase编号: 406128
• 分子式: C16H16N6S2
• 平均质量: 356.46844
• 单一同位素质量: 356.08778654
• SMILES: c1(n(c(nc1)SC)C)Cn1c(c2sc(c3n[nH]cc3)cc2)ncc1
• Canonical SMILES: CSc1ncc(n1C)Cn1ccnc1c1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C16H16N6S2/c1-21-11(9-18-16(21)23-2)10-22-8-7-17-15(22)14-4-3-13(24-14)12-5-6-19-20-12/h3-9H,10H2,1-2H3,(H,19,20)
• InChIKey: ITWDQZDHYAPSCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.244633
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.837209
• LogD (pH = 7.4): 3.2688382
• Log P: 3.2764833
• 摩尔折射率: 108.7105 cm^3
• 极化性: 38.685276 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.41
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5