1-[(2-methoxyphenyl)methyl]-4-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperazine

• ChemBase编号: 587353
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCN(Cc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1CN1CCN(CC1)C(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C21H30N4O2/c1-16(2)13-18-14-19(23(3)22-18)21(26)25-11-9-24(10-12-25)15-17-7-5-6-8-20(17)27-4/h5-8,14,16H,9-13,15H2,1-4H3
• InChIKey: ISHVEZSSRCAVFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7373511
• LogD (pH = 7.4): 2.5636635
• Log P: 2.5965147
• 摩尔折射率: 119.2046 cm^3
• 极化性: 41.13683 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: 4
• 质子供体: 0
• Log P: 1.42
• LOG S: -3.11
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6