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

• ChemBase编号: 510820
• 分子式: C15H21N7O2
• 平均质量: 331.37294
• 单一同位素质量: 331.17567295
• SMILES: n1c(nn(c1CC)C)NC(=O)Cn1c(=O)cc(cn1)N1CCCC1
• Canonical SMILES: CCc1nc(nn1C)NC(=O)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C15H21N7O2/c1-3-12-17-15(19-20(12)2)18-13(23)10-22-14(24)8-11(9-16-22)21-6-4-5-7-21/h8-9H,3-7,10H2,1-2H3,(H,18,19,23)
• InChIKey: IMANJGWZGQNTHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.107266
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.16413458
• LogD (pH = 7.4): 0.16405231
• Log P: 0.1641361
• 摩尔折射率: 103.5458 cm^3
• 极化性: 32.70633 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: -0.21
• LOG S: -2.75
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 5