N-methyl-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-(thian-4-yl)acetamide

• ChemBase编号: 518439
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)N(C1CCSCC1)C
• Canonical SMILES: O=C(N(C1CCSCC1)C)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C16H24N4O2S/c1-18(13-4-8-23-9-5-13)16(22)12-20-15(21)10-14(11-17-20)19-6-2-3-7-19/h10-11,13H,2-9,12H2,1H3
• InChIKey: ZHWZXXLRVDLEFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-(thian-4-yl)acetamide
• IUPAC传统名: N-methyl-2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]-N-(thian-4-yl)acetamide
• 别名: N-methyl-2-(6-oxo-4-pyrrolidin-1-ylpyridazin-1(6H)-yl)-N-(tetrahydro-2H-thiopyran-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.615418
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.02082333
• LogD (pH = 7.4): -0.020823065
• Log P: -0.02082306
• 摩尔折射率: 94.2461 cm^3
• 极化性: 35.141 Å^3
• 极化表面积: 56.22 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: 3
• 质子供体: 0
• Log P: 0.06
• LOG S: -3.02
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4