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

• ChemBase编号: 861994
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1c(N2CC(CNC(=O)Cn3c(ncc3)CC)CC2)cnn(c1=O)C
• Canonical SMILES: CCc1nccn1CC(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H24N6O2/c1-3-15-18-5-7-23(15)12-16(24)19-9-13-4-6-22(11-13)14-8-17(25)21(2)20-10-14/h5,7-8,10,13H,3-4,6,9,11-12H2,1-2H3,(H,19,24)
• InChIKey: UFBCWNUVPAWQFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• 别名: 2-(2-ethyl-1H-imidazol-1-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.307302
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6891375
• LogD (pH = 7.4): -0.88195664
• Log P: -0.7066789
• 摩尔折射率: 95.9136 cm^3
• 极化性: 35.470272 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: -1.26
• LOG S: -1.95
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 6