1-(prop-2-en-1-yl)-4-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyrrolidin-2-one

• ChemBase编号: 332964
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: C1(C(=O)N2CCC(c3cc(n[nH]3)C(C)C)CC2)CN(C(=O)C1)CC=C
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)N1CCC(CC1)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C19H28N4O2/c1-4-7-23-12-15(10-18(23)24)19(25)22-8-5-14(6-9-22)17-11-16(13(2)3)20-21-17/h4,11,13-15H,1,5-10,12H2,2-3H3,(H,20,21)
• InChIKey: PSZLMUVXLSGKLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(prop-2-en-1-yl)-4-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 4-[4-(5-isopropyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-1-(prop-2-en-1-yl)pyrrolidin-2-one
• 别名: 1-allyl-4-{[4-(3-isopropyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.736057
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1858972
• LogD (pH = 7.4): 1.1866809
• Log P: 1.1866909
• 摩尔折射率: 98.2392 cm^3
• 极化性: 37.24537 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: 1.8
• LOG S: -3.25
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5