2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 680530
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: n1n(c(c(c1C)CCNC(=O)Cn1c(=O)cc(cn1)N(C)C)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)Cn1ncc(cc1=O)N(C)C)C
• InChI: InChI=1S/C17H26N6O2/c1-6-22-13(3)15(12(2)20-22)7-8-18-16(24)11-23-17(25)9-14(10-19-23)21(4)5/h9-10H,6-8,11H2,1-5H3,(H,18,24)
• InChIKey: HCIJGKBTGYTXLK-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-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]acetamide
• 别名: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.220755
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3765586
• LogD (pH = 7.4): -0.3742525
• Log P: -0.374223
• 摩尔折射率: 110.1161 cm^3
• 极化性: 36.024662 Å^3
• 极化表面积: 82.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.38
• LOG S: -1.86
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 7