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

• ChemBase编号: 359200
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1c(N2CC(CNC(=O)CCCC3CCCCC3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(NCC1CCN(C1)c1cnn(c(=O)c1)C)CCCC1CCCCC1
• InChI: InChI=1S/C20H32N4O2/c1-23-20(26)12-18(14-22-23)24-11-10-17(15-24)13-21-19(25)9-5-8-16-6-3-2-4-7-16/h12,14,16-17H,2-11,13,15H2,1H3,(H,21,25)
• InChIKey: QDEUZJWVAIVYIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.983302
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8811791
• LogD (pH = 7.4): 1.8811806
• Log P: 1.8811806
• 摩尔折射率: 104.4749 cm^3
• 极化性: 39.424046 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.6
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7