1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-(5-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 675046
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1(nccc1C)CCC(=O)N1CCN(C(=O)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)CCn1nccc1C
• InChI: InChI=1S/C19H24N4O3/c1-15-7-9-20-23(15)10-8-18(24)21-11-13-22(14-12-21)19(25)16-3-5-17(26-2)6-4-16/h3-7,9H,8,10-14H2,1-2H3
• InChIKey: OFLILBXMCUNBSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-(5-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
• 别名: 1-(4-methoxybenzoyl)-4-[3-(5-methyl-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): 0.7262052
• LogD (pH = 7.4): 0.72658503
• Log P: 0.72658986
• 摩尔折射率: 109.9657 cm^3
• 极化性: 37.237953 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: 0.98
• LOG S: -2.64
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5