2-(2,5-dimethylphenyl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase编号: 442737
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1c(N2CC(CNC(=O)Cc3c(ccc(c3)C)C)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(Cc1cc(C)ccc1C)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C20H26N4O2/c1-14-4-5-15(2)17(8-14)9-19(25)21-11-16-6-7-24(13-16)18-10-20(26)23(3)22-12-18/h4-5,8,10,12,16H,6-7,9,11,13H2,1-3H3,(H,21,25)
• InChIKey: NYHQSMNLUATWLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenyl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2,5-dimethylphenyl)-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• 别名: 2-(2,5-dimethylphenyl)-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.826498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5511206
• LogD (pH = 7.4): 1.5511222
• Log P: 1.5511222
• 摩尔折射率: 104.2999 cm^3
• 极化性: 38.537247 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.58
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5