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

• ChemBase编号: 719662
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(C(=O)N2CC(=O)N(Cc3cc(ccc3)C)CC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCN(C(=O)C1)Cc1cccc(c1)C
• InChI: InChI=1S/C19H24N4O2/c1-3-5-16-11-17(21-20-16)19(25)23-9-8-22(18(24)13-23)12-15-7-4-6-14(2)10-15/h4,6-7,10-11H,3,5,8-9,12-13H2,1-2H3,(H,20,21)
• InChIKey: GENLYYYYFSTOAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.7586775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.956517
• LogD (pH = 7.4): 1.954808
• Log P: 1.9566604
• 摩尔折射率: 97.6991 cm^3
• 极化性: 36.47172 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: 3.34
• LOG S: -4.53
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5