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

• ChemBase编号: 524473
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1c(N2CC(CNC(=O)c3c(C)cccc3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(c1ccccc1C)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H22N4O2/c1-13-5-3-4-6-16(13)18(24)19-10-14-7-8-22(12-14)15-9-17(23)21(2)20-11-15/h3-6,9,11,14H,7-8,10,12H2,1-2H3,(H,19,24)
• InChIKey: IRQCKKRXDDXJES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.329991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0575342
• LogD (pH = 7.4): 1.0575354
• Log P: 1.0575354
• 摩尔折射率: 95.2073 cm^3
• 极化性: 34.723362 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.25
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4