1-(4-methoxyphenyl)-2,2-dimethyl-4-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperazine

• ChemBase编号: 471421
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CC(N(CC1)c1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C21H30N4O2/c1-15(2)18-13-19(23(5)22-18)20(26)24-11-12-25(21(3,4)14-24)16-7-9-17(27-6)10-8-16/h7-10,13,15H,11-12,14H2,1-6H3
• InChIKey: LRTDEIYSBUFLFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.257889
• LogD (pH = 7.4): 3.2715352
• Log P: 3.2717118
• 摩尔折射率: 119.5724 cm^3
• 极化性: 40.753468 Å^3
• 极化表面积: 50.6 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: 1.56
• LOG S: -3.23
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4