N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 645399
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: c1(n(nc(c1)C)c1ncccc1)NC(=O)Cn1c(=O)cc(cn1)N1CCCC1
• Canonical SMILES: O=C(Nc1cc(nn1c1ccccn1)C)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C19H21N7O2/c1-14-10-17(26(23-14)16-6-2-3-7-20-16)22-18(27)13-25-19(28)11-15(12-21-25)24-8-4-5-9-24/h2-3,6-7,10-12H,4-5,8-9,13H2,1H3,(H,22,27)
• InChIKey: NNYLURSPWFNVLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-[5-methyl-2-(pyridin-2-yl)pyrazol-3-yl]-2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]acetamide
• 别名: N-(3-methyl-1-pyridin-2-yl-1H-pyrazol-5-yl)-2-(6-oxo-4-pyrrolidin-1-ylpyridazin-1(6H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.51013
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.60345846
• LogD (pH = 7.4): 0.60363764
• Log P: 0.6036739
• 摩尔折射率: 106.8178 cm^3
• 极化性: 38.63202 Å^3
• 极化表面积: 95.72 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: 5
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.39
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 5