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

• ChemBase编号: 676269
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(C(=O)N2CC(N(CC2)c2ccc(cc2)OC)(C)C)cc(n[nH]1)C(C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C20H28N4O2/c1-14(2)17-12-18(22-21-17)19(25)23-10-11-24(20(3,4)13-23)15-6-8-16(26-5)9-7-15/h6-9,12,14H,10-11,13H2,1-5H3,(H,21,22)
• InChIKey: NYKVPECSNFUDFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.719977
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1341605
• LogD (pH = 7.4): 3.1458359
• Log P: 3.1480358
• 摩尔折射率: 104.3564 cm^3
• 极化性: 38.993565 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: 1.71
• LOG S: -3.26
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4