N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 494615
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)CC1N(Cc2c3c(ccc2)cccc3)CCNC1=O
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)CC1C(=O)NCCN1Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C25H31N5O2/c1-4-30-18(3)22(17(2)28-30)15-27-24(31)14-23-25(32)26-12-13-29(23)16-20-10-7-9-19-8-5-6-11-21(19)20/h5-11,23H,4,12-16H2,1-3H3,(H,26,32)(H,27,31)
• InChIKey: XOKIBURGXYEAFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[1-(1-naphthylmethyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.104579
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.23474628
• LogD (pH = 7.4): 1.645055
• Log P: 1.8110696
• 摩尔折射率: 137.1394 cm^3
• 极化性: 49.306538 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.08
• LOG S: -2.8
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6