1-(1-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-1-oxopropan-2-yl)pyrrolidin-2-one

• ChemBase编号: 496210
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C(N2C(=O)CCC2)C)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)C(N1CCCC1=O)C
• InChI: InChI=1S/C22H28N4O2/c1-15-5-3-6-18(13-15)19-14-23-24-21(19)17-8-11-25(12-9-17)22(28)16(2)26-10-4-7-20(26)27/h3,5-6,13-14,16-17H,4,7-12H2,1-2H3,(H,23,24)
• InChIKey: ALQXAMWMATWCNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-1-oxopropan-2-yl)pyrrolidin-2-one
• IUPAC传统名: 1-(1-{4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-1-oxopropan-2-yl)pyrrolidin-2-one
• 别名: 1-(1-methyl-2-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.289851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9092247
• LogD (pH = 7.4): 1.9092903
• Log P: 1.9092911
• 摩尔折射率: 109.9536 cm^3
• 极化性: 42.90636 Å^3
• 极化表面积: 69.3 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: 2.66
• LOG S: -4.25
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4