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

• ChemBase编号: 861255
• 分子式: C25H29N5O2
• 平均质量: 431.53006
• 单一同位素质量: 431.23212519
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cn(nc1)CC)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: CCn1ncc(c1)CNC(=O)CC1C(=O)NCCN1Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H29N5O2/c1-2-30-18-20(16-28-30)15-27-24(31)14-23-25(32)26-12-13-29(23)17-19-8-10-22(11-9-19)21-6-4-3-5-7-21/h3-11,16,18,23H,2,12-15,17H2,1H3,(H,26,32)(H,27,31)
• InChIKey: GNXWLQJXQFKMMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.911797
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.95602393
• LogD (pH = 7.4): 2.0661547
• Log P: 2.1378868
• 摩尔折射率: 136.0842 cm^3
• 极化性: 49.22872 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: 3.35
• LOG S: -3.49
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7