1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(4-methoxyphenyl)-2-methylpiperazine

• ChemBase编号: 864664
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(C(=O)N2C(CN(c3ccc(cc3)OC)CC2)C)n(nc(c1)CC(C)C)CC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)C(=O)c1cc(nn1CC)CC(C)C
• InChI: InChI=1S/C22H32N4O2/c1-6-26-21(14-18(23-26)13-16(2)3)22(27)25-12-11-24(15-17(25)4)19-7-9-20(28-5)10-8-19/h7-10,14,16-17H,6,11-13,15H2,1-5H3
• InChIKey: YEJOBPNBSLGTHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(4-methoxyphenyl)-2-methylpiperazine
• IUPAC传统名: 1-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-4-(4-methoxyphenyl)-2-methylpiperazine
• 别名: 1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-4-(4-methoxyphenyl)-2-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5170138
• LogD (pH = 7.4): 3.5362933
• Log P: 3.5365448
• 摩尔折射率: 124.2579 cm^3
• 极化性: 42.594364 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.78
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6