2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-{2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}acetamide

• ChemBase编号: 817565
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: c1(c2c(nn1C)CCC2)NC(=O)Cn1c(=O)cc(cn1)N(C)C
• Canonical SMILES: O=C(Nc1n(C)nc2c1CCC2)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C15H20N6O2/c1-19(2)10-7-14(23)21(16-8-10)9-13(22)17-15-11-5-4-6-12(11)18-20(15)3/h7-8H,4-6,9H2,1-3H3,(H,17,22)
• InChIKey: BAACNONWSLMOKA-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-{2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-{2-methyl-4H,5H,6H-cyclopenta[c]pyrazol-3-yl}acetamide
• 别名: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-(2-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.5533
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.08705035
• LogD (pH = 7.4): -0.08667149
• Log P: -0.08663581
• 摩尔折射率: 99.5278 cm^3
• 极化性: 31.63817 Å^3
• 极化表面积: 82.83 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: 4
• 质子供体: 1
• Log P: -1.01
• LOG S: -1.95
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 4