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

• ChemBase编号: 489318
• 分子式: C10H16N4O4S
• 平均质量: 288.32344
• 单一同位素质量: 288.08922601
• SMILES: n1c(C(=O)NCCN(S(=O)(=O)C)C)ccc(=O)n1C
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C10H16N4O4S/c1-13(19(3,17)18)7-6-11-10(16)8-4-5-9(15)14(2)12-8/h4-5H,6-7H2,1-3H3,(H,11,16)
• InChIKey: YUHRZHOVRNNHEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(N-methylmethanesulfonamido)ethyl]-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: 1-methyl-N-[2-(N-methylmethanesulfonamido)ethyl]-6-oxopyridazine-3-carboxamide
• 别名: 1-methyl-N-{2-[methyl(methylsulfonyl)amino]ethyl}-6-oxo-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.382859
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9563164
• LogD (pH = 7.4): -1.9563164
• Log P: -1.9563162
• 摩尔折射率: 69.7392 cm^3
• 极化性: 26.8128 Å^3
• 极化表面积: 99.15 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: -1.65
• LOG S: -1.2
• 极化表面积: 101.37 Å^2
• 可自由旋转的化学键: 4