4-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1-(2-methylpropyl)pyrrolidin-2-one

• ChemBase编号: 344315
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: C1(C(=O)N2CCC(c3c(cn[nH]3)CC)CC2)CN(C(=O)C1)CC(C)C
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)C1CC(=O)N(C1)CC(C)C
• InChI: InChI=1S/C19H30N4O2/c1-4-14-10-20-21-18(14)15-5-7-22(8-6-15)19(25)16-9-17(24)23(12-16)11-13(2)3/h10,13,15-16H,4-9,11-12H2,1-3H3,(H,20,21)
• InChIKey: KOILPWRSHBEWLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1-(2-methylpropyl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-1-(2-methylpropyl)pyrrolidin-2-one
• 别名: 4-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-1-isobutylpyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.280215
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2827041
• LogD (pH = 7.4): 1.2828404
• Log P: 1.282842
• 摩尔折射率: 98.67 cm^3
• 极化性: 37.492245 Å^3
• 极化表面积: 69.3 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: 2.0
• LOG S: -3.43
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5