1-[(3,5-dimethylphenyl)methyl]-4-(3-ethyl-1H-pyrazole-4-carbonyl)piperazin-2-one

• ChemBase编号: 751800
• 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(cc(c3)C)C)CC2)c(n[nH]c1)CC
• Canonical SMILES: CCc1n[nH]cc1C(=O)N1CCN(C(=O)C1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C19H24N4O2/c1-4-17-16(10-20-21-17)19(25)23-6-5-22(18(24)12-23)11-15-8-13(2)7-14(3)9-15/h7-10H,4-6,11-12H2,1-3H3,(H,20,21)
• InChIKey: VLGVOMHOPZOJST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethylphenyl)methyl]-4-(3-ethyl-1H-pyrazole-4-carbonyl)piperazin-2-one
• IUPAC传统名: 1-[(3,5-dimethylphenyl)methyl]-4-(3-ethyl-1H-pyrazole-4-carbonyl)piperazin-2-one
• 别名: 1-(3,5-dimethylbenzyl)-4-[(3-ethyl-1H-pyrazol-4-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 11.475165
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1053543
• LogD (pH = 7.4): 2.1054738
• Log P: 2.1055121
• 摩尔折射率: 98.2618 cm^3
• 极化性: 36.39418 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: 1.56
• LOG S: -3.02
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4