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

• ChemBase编号: 564695
• 分子式: C15H21N7O2
• 平均质量: 331.37294
• 单一同位素质量: 331.17567295
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)NC(c1n(cnn1)C)C
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCCC1)NC(c1nncn1C)C
• InChI: InChI=1S/C15H21N7O2/c1-11(15-19-16-10-20(15)2)18-13(23)9-22-14(24)7-12(8-17-22)21-5-3-4-6-21/h7-8,10-11H,3-6,9H2,1-2H3,(H,18,23)
• InChIKey: UIIQUNNKPJWWKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.576204
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5861195
• LogD (pH = 7.4): -1.5860052
• Log P: -1.5860012
• 摩尔折射率: 91.3975 cm^3
• 极化性: 32.79395 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: -2.73
• LOG S: -0.59
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 5