N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide

• ChemBase编号: 818040
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1n(c(cc1CNC(=O)CC1C(=O)NCCN1CCCc1ccccc1)C)C
• Canonical SMILES: O=C(CC1N(CCCc2ccccc2)CCNC1=O)NCc1nn(c(c1)C)C
• InChI: InChI=1S/C21H29N5O2/c1-16-13-18(24-25(16)2)15-23-20(27)14-19-21(28)22-10-12-26(19)11-6-9-17-7-4-3-5-8-17/h3-5,7-8,13,19H,6,9-12,14-15H2,1-2H3,(H,22,28)(H,23,27)
• InChIKey: ZIRXPGJQXRVRBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• 别名: N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-2-[3-oxo-1-(3-phenylpropyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.778253
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.388969
• LogD (pH = 7.4): 0.9941626
• Log P: 1.1481165
• 摩尔折射率: 120.1829 cm^3
• 极化性: 41.80887 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.95
• LOG S: -2.95
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8