1-[(4-methylphenyl)methyl]-4-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]piperazin-2-one

• ChemBase编号: 600380
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(C(=O)N2CC(=O)N(Cc3ccc(cc3)C)CC2)cc(n[nH]1)c1ccncc1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1[nH]nc(c1)c1ccncc1
• InChI: InChI=1S/C21H21N5O2/c1-15-2-4-16(5-3-15)13-25-10-11-26(14-20(25)27)21(28)19-12-18(23-24-19)17-6-8-22-9-7-17/h2-9,12H,10-11,13-14H2,1H3,(H,23,24)
• InChIKey: UEEZFCKZPLSHPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methylphenyl)methyl]-4-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]piperazin-2-one
• IUPAC传统名: 1-[(4-methylphenyl)methyl]-4-[5-(pyridin-4-yl)-2H-pyrazole-3-carbonyl]piperazin-2-one
• 别名: 1-(4-methylbenzyl)-4-{[3-(4-pyridinyl)-1H-pyrazol-5-yl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 9.299709
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4866209
• LogD (pH = 7.4): 1.4901724
• Log P: 1.495589
• 摩尔折射率: 106.487 cm^3
• 极化性: 41.070892 Å^3
• 极化表面积: 82.19 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: 4
• 质子供体: 1
• Log P: 0.01
• LOG S: -3.26
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4