2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]acetamide

• ChemBase编号: 639252
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)NC(c1n(ncc1)C)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C15H22N6O2/c1-5-12(13-6-7-16-20(13)4)18-14(22)10-21-15(23)8-11(9-17-21)19(2)3/h6-9,12H,5,10H2,1-4H3,(H,18,22)
• InChIKey: WIMOMLQSXMQBNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-[1-(2-methylpyrazol-3-yl)propyl]acetamide
• 别名: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.1822405
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4916276
• LogD (pH = 7.4): -0.49152702
• Log P: -0.4915251
• 摩尔折射率: 99.6916 cm^3
• 极化性: 32.51096 Å^3
• 极化表面积: 82.83 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: 4
• 质子供体: 1
• Log P: -1.35
• LOG S: -1.68
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 6