1-methyl-N-[2-(2-methylpropanesulfonyl)ethyl]-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 464681
• 分子式: C12H19N3O4S
• 平均质量: 301.36196
• 单一同位素质量: 301.1096271
• SMILES: n1c(C(=O)NCCS(=O)(=O)CC(C)C)ccc(=O)n1C
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)c1ccc(=O)n(n1)C)C
• InChI: InChI=1S/C12H19N3O4S/c1-9(2)8-20(18,19)7-6-13-12(17)10-4-5-11(16)15(3)14-10/h4-5,9H,6-8H2,1-3H3,(H,13,17)
• InChIKey: JWJOBLGXQKHCEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(2-methylpropanesulfonyl)ethyl]-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: 1-methyl-N-[2-(2-methylpropanesulfonyl)ethyl]-6-oxopyridazine-3-carboxamide
• 别名: N-[2-(isobutylsulfonyl)ethyl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.510636
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.62070906
• LogD (pH = 7.4): -0.62070906
• Log P: -0.620709
• 摩尔折射率: 75.5765 cm^3
• 极化性: 29.292322 Å^3
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.03
• LOG S: -1.83
• 极化表面积: 98.13 Å^2
• 可自由旋转的化学键: 6