N-(1,3-dimethyl-1H-pyrazol-5-yl)-3-[(3-oxopiperazin-1-yl)methyl]benzamide

• ChemBase编号: 688784
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(n(nc(c1)C)C)NC(=O)c1cc(CN2CC(=O)NCC2)ccc1
• Canonical SMILES: O=C1NCCN(C1)Cc1cccc(c1)C(=O)Nc1cc(nn1C)C
• InChI: InChI=1S/C17H21N5O2/c1-12-8-15(21(2)20-12)19-17(24)14-5-3-4-13(9-14)10-22-7-6-18-16(23)11-22/h3-5,8-9H,6-7,10-11H2,1-2H3,(H,18,23)(H,19,24)
• InChIKey: JEIHKDHRVNAERS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dimethyl-1H-pyrazol-5-yl)-3-[(3-oxopiperazin-1-yl)methyl]benzamide
• IUPAC传统名: N-(2,5-dimethylpyrazol-3-yl)-3-[(3-oxopiperazin-1-yl)methyl]benzamide
• 别名: N-(1,3-dimethyl-1H-pyrazol-5-yl)-3-[(3-oxopiperazin-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.585893
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.14454746
• LogD (pH = 7.4): 0.37436375
• Log P: 0.37824044
• 摩尔折射率: 103.7169 cm^3
• 极化性: 34.492355 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4