N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide

• ChemBase编号: 462574
• 分子式: C26H31N5O2
• 平均质量: 445.55664
• 单一同位素质量: 445.24777526
• SMILES: n1(nc(cc1C)C)CCNC(=O)CC1N(Cc2ccc(c3ccccc3)cc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)c1ccccc1)NCCn1nc(cc1C)C
• InChI: InChI=1S/C26H31N5O2/c1-19-16-20(2)31(29-19)15-13-27-25(32)17-24-26(33)28-12-14-30(24)18-21-8-10-23(11-9-21)22-6-4-3-5-7-22/h3-11,16,24H,12-15,17-18H2,1-2H3,(H,27,32)(H,28,33)
• InChIKey: GCVXYFUINMDPHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide
• 别名: 2-[1-(4-biphenylylmethyl)-3-oxo-2-piperazinyl]-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• 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
• Acid pKa: 13.914232
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9701693
• LogD (pH = 7.4): 2.1116817
• Log P: 2.1892579
• 摩尔折射率: 140.5532 cm^3
• 极化性: 50.996666 Å^3

Provided by Chembridge

• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 2
• Log P: 3.9
• LOG S: -4.16