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

• ChemBase编号: 381500
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1c(N2CC(CNC(=O)Cc3ccc(cc3)CC)CC2)cnn(c1=O)C
• Canonical SMILES: CCc1ccc(cc1)CC(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C20H26N4O2/c1-3-15-4-6-16(7-5-15)10-19(25)21-12-17-8-9-24(14-17)18-11-20(26)23(2)22-13-18/h4-7,11,13,17H,3,8-10,12,14H2,1-2H3,(H,21,25)
• InChIKey: DDEZLZBUBIYPFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.802013
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.482268
• LogD (pH = 7.4): 1.4822695
• Log P: 1.4822695
• 摩尔折射率: 103.8597 cm^3
• 极化性: 38.613262 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.64
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6