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

• ChemBase编号: 464529
• 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)Nc1n(ncc1)CCCC
• Canonical SMILES: CCCCn1nccc1NC(=O)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C17H24N6O2/c1-2-3-10-22-15(6-7-18-22)20-16(24)13-23-17(25)11-14(12-19-23)21-8-4-5-9-21/h6-7,11-12H,2-5,8-10,13H2,1H3,(H,20,24)
• InChIKey: FLANAXAMQROMHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.541908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.76138115
• LogD (pH = 7.4): 0.7614269
• Log P: 0.7614592
• 摩尔折射率: 108.485 cm^3
• 极化性: 35.453472 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: 0.65
• LOG S: -2.27
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 7