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

• ChemBase编号: 447642
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)Cn2c(=O)cc(cn2)N(C)C)cc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N(C)C)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C19H22N6O2/c1-13-9-14(2)25(22-13)16-7-5-15(6-8-16)21-18(26)12-24-19(27)10-17(11-20-24)23(3)4/h5-11H,12H2,1-4H3,(H,21,26)
• InChIKey: ZCILQQLYOCTVKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.70793
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.930047
• LogD (pH = 7.4): 0.9313237
• Log P: 0.9313616
• 摩尔折射率: 107.0166 cm^3
• 极化性: 38.96512 Å^3
• 极化表面积: 82.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.62
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5