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

• ChemBase编号: 588312
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(c(n(nc1C)c1ccccc1)C)c1nc(C2CN(C(=O)C2)C(C)C)[nH]c1
• Canonical SMILES: CC(N1CC(CC1=O)c1[nH]cc(n1)c1c(C)nn(c1C)c1ccccc1)C
• InChI: InChI=1S/C21H25N5O/c1-13(2)25-12-16(10-19(25)27)21-22-11-18(23-21)20-14(3)24-26(15(20)4)17-8-6-5-7-9-17/h5-9,11,13,16H,10,12H2,1-4H3,(H,22,23)
• InChIKey: OGMBBFUBHTXVRE-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]-1-(propan-2-yl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1H-imidazol-2-yl]-1-isopropylpyrrolidin-2-one
• 别名: 4-[4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1H-imidazol-2-yl]-1-isopropyl-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 12.460173
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2495625
• LogD (pH = 7.4): 2.4439209
• Log P: 2.4471138
• 摩尔折射率: 106.0848 cm^3
• 极化性: 42.09259 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -4.58
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4