N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-methylacetamide

• ChemBase编号: 690298
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(C(=O)Cn1c(=O)cc(cn1)N(C)C)C
• Canonical SMILES: CN(C(=O)Cn1ncc(cc1=O)N(C)C)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C18H28N6O2/c1-12(2)24-14(4)16(13(3)20-24)10-22(7)18(26)11-23-17(25)8-15(9-19-23)21(5)6/h8-9,12H,10-11H2,1-7H3
• InChIKey: ICDSQCAPGZHJGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-methylacetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylacetamide
• 别名: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.601824
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.024447719
• LogD (pH = 7.4): -0.022656009
• Log P: -0.022633115
• 摩尔折射率: 114.6766 cm^3
• 极化性: 37.85737 Å^3
• 极化表面积: 74.04 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: 0
• Log P: -0.89
• LOG S: -2.38
• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 6