methyl 4-{4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}benzoate

• ChemBase编号: 708527
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c(n(nc1C)CC)C)CN1CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C20H28N4O2/c1-5-24-16(3)19(15(2)21-24)14-22-10-12-23(13-11-22)18-8-6-17(7-9-18)20(25)26-4/h6-9H,5,10-14H2,1-4H3
• InChIKey: XRAIJJSQJQMLKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}benzoate
• IUPAC传统名: methyl 4-{4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl}benzoate
• 别名: methyl 4-{4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-piperazinyl}benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.74009305
• LogD (pH = 7.4): 2.3940885
• Log P: 2.7719588
• 摩尔折射率: 116.5678 cm^3
• 极化性: 39.416325 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: 2.99
• LOG S: -3.35
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6