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

• ChemBase编号: 860552
• 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)NC(CCn1nccc1)C
• Canonical SMILES: CC(NC(=O)Cn1ncc(cc1=O)N1CCCC1)CCn1cccn1
• InChI: InChI=1S/C17H24N6O2/c1-14(5-10-22-9-4-6-18-22)20-16(24)13-23-17(25)11-15(12-19-23)21-7-2-3-8-21/h4,6,9,11-12,14H,2-3,5,7-8,10,13H2,1H3,(H,20,24)
• InChIKey: DPWQLHLTOMAQPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0773735
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.39117986
• LogD (pH = 7.4): -0.3910454
• Log P: -0.39104366
• 摩尔折射率: 107.1729 cm^3
• 极化性: 35.54056 Å^3
• 极化表面积: 82.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.63
• LOG S: -2.48
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 7