4-[4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-1H-imidazol-2-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one

• ChemBase编号: 694087
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(c2nc(C3CN(C(=O)C3)Cc3ccc(cc3)C)[nH]c2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)c1c[nH]c(n1)C1CC(=O)N(C1)Cc1ccc(cc1)C
• InChI: InChI=1S/C22H27N5O/c1-4-9-27-16(3)19(11-24-27)20-12-23-22(25-20)18-10-21(28)26(14-18)13-17-7-5-15(2)6-8-17/h5-8,11-12,18H,4,9-10,13-14H2,1-3H3,(H,23,25)
• InChIKey: KEOJELVABXPLAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-1H-imidazol-2-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
• IUPAC传统名: 4-[4-(5-methyl-1-propylpyrazol-4-yl)-1H-imidazol-2-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
• 别名: 1-(4-methylbenzyl)-4-[4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-1H-imidazol-2-yl]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 12.531695
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8003128
• LogD (pH = 7.4): 2.9983559
• Log P: 3.001627
• 摩尔折射率: 121.794 cm^3
• 极化性: 43.166412 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.77
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6