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

• ChemBase编号: 494752
• 分子式: C24H27N5O2
• 平均质量: 417.50348
• 单一同位素质量: 417.21647513
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cn(nc1)C)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)c1ccccc1)NCc1cnn(c1)C
• InChI: InChI=1S/C24H27N5O2/c1-28-16-19(15-27-28)14-26-23(30)13-22-24(31)25-11-12-29(22)17-18-7-9-21(10-8-18)20-5-3-2-4-6-20/h2-10,15-16,22H,11-14,17H2,1H3,(H,25,31)(H,26,30)
• InChIKey: LVCCABBLAUBELW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.911674
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5989998
• LogD (pH = 7.4): 1.7093121
• Log P: 1.7810787
• 摩尔折射率: 131.3356 cm^3
• 极化性: 47.384483 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: 2.82
• LOG S: -3.13
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7