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

• ChemBase编号: 769410
• 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)NCCn1nc(cc1C)C
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCCC1)NCCn1nc(cc1C)C
• InChI: InChI=1S/C17H24N6O2/c1-13-9-14(2)22(20-13)8-5-18-16(24)12-23-17(25)10-15(11-19-23)21-6-3-4-7-21/h9-11H,3-8,12H2,1-2H3,(H,18,24)
• InChIKey: CFMWCQZSRCWOFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.122752
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5396263
• LogD (pH = 7.4): -0.5366846
• Log P: -0.53664696
• 摩尔折射率: 107.6299 cm^3
• 极化性: 35.38659 Å^3
• 极化表面积: 82.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.52
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 6