N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-6-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 440173
• 分子式: C14H17N5OS
• 平均质量: 303.38268
• 单一同位素质量: 303.11538119
• SMILES: n12c(C(=O)Nc3n(ncc3)C(CC)C)csc1nc(c2)C
• Canonical SMILES: CCC(n1nccc1NC(=O)c1csc2n1cc(n2)C)C
• InChI: InChI=1S/C14H17N5OS/c1-4-10(3)19-12(5-6-15-19)17-13(20)11-8-21-14-16-9(2)7-18(11)14/h5-8,10H,4H2,1-3H3,(H,17,20)
• InChIKey: PVKGSNQGKVRZBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-6-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-methyl-N-[2-(sec-butyl)pyrazol-3-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-(1-sec-butyl-1H-pyrazol-5-yl)-6-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 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
• Acid pKa: 12.63671
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7403666
• LogD (pH = 7.4): 1.7494439
• Log P: 1.7495633
• 摩尔折射率: 105.363 cm^3
• 极化性: 30.50158 Å^3

Provided by Chembridge

• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.43