1-(4-methylphenyl)-4-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperazin-2-one

• ChemBase编号: 553224
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: C1(C(=O)N2CC(=O)N(CC2)c2ccc(cc2)C)(CC1)Cn1nccc1
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)C1(CC1)Cn1cccn1
• InChI: InChI=1S/C19H22N4O2/c1-15-3-5-16(6-4-15)23-12-11-21(13-17(23)24)18(25)19(7-8-19)14-22-10-2-9-20-22/h2-6,9-10H,7-8,11-14H2,1H3
• InChIKey: USHLUVVFVNPRGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylphenyl)-4-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperazin-2-one
• IUPAC传统名: 1-(4-methylphenyl)-4-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperazin-2-one
• 别名: 1-(4-methylphenyl)-4-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.305318
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5099006
• LogD (pH = 7.4): 1.5100322
• Log P: 1.5100338
• 摩尔折射率: 105.1843 cm^3
• 极化性: 36.023853 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 1.18
• LOG S: -2.67
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4