N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 740350
• 分子式: C12H13N5O2S
• 平均质量: 291.32892
• 单一同位素质量: 291.07899568
• SMILES: c12n(cc(n1)CNC(=O)C1=NNC(=O)CC1)cc(s2)C
• Canonical SMILES: Cc1cn2c(s1)nc(c2)CNC(=O)C1=NNC(=O)CC1
• InChI: InChI=1S/C12H13N5O2S/c1-7-5-17-6-8(14-12(17)20-7)4-13-11(19)9-2-3-10(18)16-15-9/h5-6H,2-4H2,1H3,(H,13,19)(H,16,18)
• InChIKey: PSWCVRUVOULBHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.604183
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.20331857
• LogD (pH = 7.4): 0.22552311
• Log P: 0.22583875
• 摩尔折射率: 84.4823 cm^3
• 极化性: 27.329819 Å^3
• 极化表面积: 87.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.03
• LOG S: -2.66
• 极化表面积: 87.86 Å^2
• 可自由旋转的化学键: 3