N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 466912
• 分子式: C18H17N5OS
• 平均质量: 351.42548
• 单一同位素质量: 351.11538119
• SMILES: n12c(C(=O)NC(c3cn(nc3)C)C)csc1nc(c2)c1ccccc1
• Canonical SMILES: Cn1ncc(c1)C(NC(=O)c1csc2n1cc(n2)c1ccccc1)C
• InChI: InChI=1S/C18H17N5OS/c1-12(14-8-19-22(2)9-14)20-17(24)16-11-25-18-21-15(10-23(16)18)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,20,24)
• InChIKey: WLLOAOIQMZTTPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-[1-(1-methylpyrazol-4-yl)ethyl]-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.00617
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3878522
• LogD (pH = 7.4): 2.3895307
• Log P: 2.389552
• 摩尔折射率: 120.064 cm^3
• 极化性: 37.604797 Å^3
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: -5.82
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 4