N-(1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)acetamide

• ChemBase编号: 495251
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: n1(nc(c(c1)CN1CC(NC(=O)C)CC1)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: CC(=O)NC1CCN(C1)Cc1cn(nc1c1ccccc1)c1cc(C)ccc1C
• InChI: InChI=1S/C24H28N4O/c1-17-9-10-18(2)23(13-17)28-15-21(24(26-28)20-7-5-4-6-8-20)14-27-12-11-22(16-27)25-19(3)29/h4-10,13,15,22H,11-12,14,16H2,1-3H3,(H,25,29)
• InChIKey: GQSBBWNJADUNAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)acetamide
• IUPAC传统名: N-(1-{[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}pyrrolidin-3-yl)acetamide
• 别名: N-(1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-3-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.628818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3843725
• LogD (pH = 7.4): 3.1584918
• Log P: 4.030444
• 摩尔折射率: 117.7692 cm^3
• 极化性: 46.855003 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.91
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5