4-(5-cyclopropyl-3-methyl-1H-pyrazole-4-carbonyl)-1-(4-methoxyphenyl)-2,2-dimethylpiperazine

• ChemBase编号: 769871
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c([nH]nc1C)C1CC1)C(=O)N1CC(N(CC1)c1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)c1c(C)n[nH]c1C1CC1
• InChI: InChI=1S/C21H28N4O2/c1-14-18(19(23-22-14)15-5-6-15)20(26)24-11-12-25(21(2,3)13-24)16-7-9-17(27-4)10-8-16/h7-10,15H,5-6,11-13H2,1-4H3,(H,22,23)
• InChIKey: OJJNTKGCLDBJKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-cyclopropyl-3-methyl-1H-pyrazole-4-carbonyl)-1-(4-methoxyphenyl)-2,2-dimethylpiperazine
• IUPAC传统名: 4-(3-cyclopropyl-5-methyl-2H-pyrazole-4-carbonyl)-1-(4-methoxyphenyl)-2,2-dimethylpiperazine
• 别名: 4-[(5-cyclopropyl-3-methyl-1H-pyrazol-4-yl)carbonyl]-1-(4-methoxyphenyl)-2,2-dimethylpiperazine

理论计算性质

JChem

• Acid pKa: 11.845722
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5935922
• LogD (pH = 7.4): 2.607646
• Log P: 2.6078432
• 摩尔折射率: 107.6206 cm^3
• 极化性: 40.028076 Å^3
• 极化表面积: 61.46 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: 2.51
• LOG S: -4.03
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4