4-[4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1H-imidazol-2-yl]pyrrolidin-2-one

• ChemBase编号: 419279
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1(c(n(nc1C)c1ccccc1)C)c1nc([nH]c1)C1CC(=O)NC1
• Canonical SMILES: O=C1NCC(C1)c1[nH]cc(n1)c1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C18H19N5O/c1-11-17(12(2)23(22-11)14-6-4-3-5-7-14)15-10-20-18(21-15)13-8-16(24)19-9-13/h3-7,10,13H,8-9H2,1-2H3,(H,19,24)(H,20,21)
• InChIKey: NHEHCTYYDZLCCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1H-imidazol-2-yl]pyrrolidin-2-one
• IUPAC传统名: 4-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1H-imidazol-2-yl]pyrrolidin-2-one
• 别名: 4-[4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1H-imidazol-2-yl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 12.454509
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2524269
• LogD (pH = 7.4): 1.4468603
• Log P: 1.4500546
• 摩尔折射率: 92.0207 cm^3
• 极化性: 36.55738 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 0.47
• LOG S: -3.31
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3