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

• ChemBase编号: 615709
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C(=O)(c1c(OC)cccc1)N1CCN(C(=O)CCc2cn(nc2)C)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C19H24N4O3/c1-21-14-15(13-20-21)7-8-18(24)22-9-11-23(12-10-22)19(25)16-5-3-4-6-17(16)26-2/h3-6,13-14H,7-12H2,1-2H3
• InChIKey: WMSNTWACIRUMHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.89424604
• LogD (pH = 7.4): 0.89434814
• Log P: 0.89434946
• 摩尔折射率: 109.9406 cm^3
• 极化性: 37.237545 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: 0.18
• LOG S: -3.26
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5