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

• ChemBase编号: 320762
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(c([nH]nc1C)C1CC1)C(=O)N1CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)C(=O)c1c(C)n[nH]c1C1CC1
• InChI: InChI=1S/C21H26N4O2/c1-13-8-14(2)10-16(9-13)11-24-6-7-25(12-18(24)26)21(27)19-15(3)22-23-20(19)17-4-5-17/h8-10,17H,4-7,11-12H2,1-3H3,(H,22,23)
• InChIKey: WGWOTGBVEWVENS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.802048
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0278099
• LogD (pH = 7.4): 2.0282838
• Log P: 2.0283067
• 摩尔折射率: 105.978 cm^3
• 极化性: 39.269085 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: 2.08
• LOG S: -3.65
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4