1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-methyl-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 407908
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C(=O)(N1CCN(C(=O)c2ccc(cc2)OC)CC1)C(Cn1nccc1)C
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)C(Cn1cccn1)C
• InChI: InChI=1S/C19H24N4O3/c1-15(14-23-9-3-8-20-23)18(24)21-10-12-22(13-11-21)19(25)16-4-6-17(26-2)7-5-16/h3-9,15H,10-14H2,1-2H3
• InChIKey: FPDVQOZPBBJVDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-methyl-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-methyl-3-(pyrazol-1-yl)propan-1-one
• 别名: 1-(4-methoxybenzoyl)-4-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0698805
• LogD (pH = 7.4): 1.0700132
• Log P: 1.0700148
• 摩尔折射率: 109.3905 cm^3
• 极化性: 37.31494 Å^3
• 极化表面积: 67.67 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: 0.86
• LOG S: -2.53
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5