N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 560138
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: O=C(N(CCc1cnn(c1)C)C)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C17H24N6O2/c1-20(8-5-14-10-18-21(2)12-14)17(25)13-23-16(24)9-15(11-19-23)22-6-3-4-7-22/h9-12H,3-8,13H2,1-2H3
• InChIKey: AGNHKGJYJYXPAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]acetamide
• 别名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-(6-oxo-4-pyrrolidin-1-ylpyridazin-1(6H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.645364
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.432591
• LogD (pH = 7.4): -0.4324902
• Log P: -0.43248892
• 摩尔折射率: 108.064 cm^3
• 极化性: 35.461056 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: -2.26
• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 6