N-ethyl-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

• ChemBase编号: 373636
• 分子式: C26H31N5O2
• 平均质量: 445.55664
• 单一同位素质量: 445.24777526
• SMILES: C(C1N(Cc2ccc(c3ccccc3)cc2)CCNC1=O)C(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1ccc(cc1)c1ccccc1)CCn1cccn1
• InChI: InChI=1S/C26H31N5O2/c1-2-29(17-18-31-15-6-13-28-31)25(32)19-24-26(33)27-14-16-30(24)20-21-9-11-23(12-10-21)22-7-4-3-5-8-22/h3-13,15,24H,2,14,16-20H2,1H3,(H,27,33)
• InChIKey: VEIZUDWVFOQSRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide
• IUPAC传统名: N-ethyl-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}-N-[2-(pyrazol-1-yl)ethyl]acetamide
• 别名: 2-[1-(4-biphenylylmethyl)-3-oxo-2-piperazinyl]-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.077926
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2709396
• LogD (pH = 7.4): 2.3693535
• Log P: 2.4388106
• 摩尔折射率: 140.4573 cm^3
• 极化性: 51.159084 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.39
• LOG S: -3.22
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 8