1-(3-methoxybenzoyl)-4-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperazine

• ChemBase编号: 382935
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CCN(C(=O)c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C23H26N4O2/c1-25-16-20(22(24-25)18-7-4-3-5-8-18)17-26-11-13-27(14-12-26)23(28)19-9-6-10-21(15-19)29-2/h3-10,15-16H,11-14,17H2,1-2H3
• InChIKey: ZAZHUYSZRLWBFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxybenzoyl)-4-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperazine
• IUPAC传统名: 1-(3-methoxybenzoyl)-4-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperazine
• 别名: 1-(3-methoxybenzoyl)-4-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8151253
• LogD (pH = 7.4): 3.0461402
• Log P: 3.1460955
• 摩尔折射率: 125.7233 cm^3
• 极化性: 44.806927 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -4.02
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5