1-(diphenylmethyl)-4-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperazine

• ChemBase编号: 570039
• 分子式: C23H28N4
• 平均质量: 360.49522
• 单一同位素质量: 360.23139692
• SMILES: c1(cn(nc1)CC)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
• Canonical SMILES: CCn1ncc(c1)CN1CCN(CC1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H28N4/c1-2-27-19-20(17-24-27)18-25-13-15-26(16-14-25)23(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,17,19,23H,2,13-16,18H2,1H3
• InChIKey: IZGFMVDWDRVDSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylmethyl)-4-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperazine
• IUPAC传统名: 1-(diphenylmethyl)-4-[(1-ethylpyrazol-4-yl)methyl]piperazine
• 别名: 1-(diphenylmethyl)-4-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4627342
• LogD (pH = 7.4): 3.23637
• Log P: 4.0551434
• 摩尔折射率: 123.1982 cm^3
• 极化性: 43.353283 Å^3
• 极化表面积: 24.3 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: 2.42
• LOG S: -2.89
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6