1-methyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 404368
• 分子式: C12H14N4O2S2
• 平均质量: 310.39516
• 单一同位素质量: 310.05581771
• SMILES: n1c(C(=O)NCc2nc(sc2)CSC)ccc(=O)n1C
• Canonical SMILES: Cn1nc(ccc1=O)C(=O)NCc1csc(n1)CSC
• InChI: InChI=1S/C12H14N4O2S2/c1-16-11(17)4-3-9(15-16)12(18)13-5-8-6-20-10(14-8)7-19-2/h3-4,6H,5,7H2,1-2H3,(H,13,18)
• InChIKey: COLUVBNSPQYQAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: 1-methyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-6-oxopyridazine-3-carboxamide
• 别名: 1-methyl-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-6-oxo-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.542851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.50443333
• LogD (pH = 7.4): 0.5044798
• Log P: 0.5044832
• 摩尔折射率: 80.0676 cm^3
• 极化性: 30.003708 Å^3
• 极化表面积: 74.66 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: 4
• 质子供体: 1
• Log P: -0.27
• LOG S: -2.54
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5