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

• ChemBase编号: 578823
• 分子式: C25H29N5O2
• 平均质量: 431.53006
• 单一同位素质量: 431.23212519
• SMILES: c1(c(nn(c1)C)C)CNC(=O)CC1N(Cc2ccc(c3ccccc3)cc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)c1ccccc1)NCc1cn(nc1C)C
• InChI: InChI=1S/C25H29N5O2/c1-18-22(17-29(2)28-18)15-27-24(31)14-23-25(32)26-12-13-30(23)16-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-11,17,23H,12-16H2,1-2H3,(H,26,32)(H,27,31)
• InChIKey: OZSUNBMLSGEJBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9562
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.73296696
• LogD (pH = 7.4): 1.8411906
• Log P: 1.9124489
• 摩尔折射率: 135.9271 cm^3
• 极化性: 49.147167 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: 3.04
• LOG S: -3.61
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7