N-{3-[2-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1H-imidazol-1-yl]phenyl}acetamide

• ChemBase编号: 478941
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: c1(c2n(c3cc(NC(=O)C)ccc3)ccn2)c(=O)n(n(c1C)C)c1ccccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)n1ccnc1c1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C22H21N5O2/c1-15-20(22(29)27(25(15)3)18-9-5-4-6-10-18)21-23-12-13-26(21)19-11-7-8-17(14-19)24-16(2)28/h4-14H,1-3H3,(H,24,28)
• InChIKey: PNPNVPLUGZQVCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[2-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1H-imidazol-1-yl]phenyl}acetamide
• IUPAC传统名: N-{3-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imidazol-1-yl]phenyl}acetamide
• 别名: N-{3-[2-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1H-imidazol-1-yl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.189072
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2644167
• LogD (pH = 7.4): 2.265466
• Log P: 2.2654793
• 摩尔折射率: 123.1575 cm^3
• 极化性: 42.524815 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.28
• 极化表面积: 73.85 Å^2
• 可自由旋转的化学键: 4