4-[4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-1H-imidazol-2-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 386074
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(c2nc(C3CN(C(=O)C3)Cc3cnccc3)[nH]c2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)c1c[nH]c(n1)C1CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C20H24N6O/c1-3-7-26-14(2)17(10-23-26)18-11-22-20(24-18)16-8-19(27)25(13-16)12-15-5-4-6-21-9-15/h4-6,9-11,16H,3,7-8,12-13H2,1-2H3,(H,22,24)
• InChIKey: UBXJAWCGCSBGEY-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-(pyridin-3-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-(5-methyl-1-propylpyrazol-4-yl)-1H-imidazol-2-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• 别名: 4-[4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-1H-imidazol-2-yl]-1-(3-pyridinylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 12.531695
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9969447
• LogD (pH = 7.4): 1.2662524
• Log P: 1.2705331
• 摩尔折射率: 114.5959 cm^3
• 极化性: 40.491802 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 0.14
• LOG S: -2.28
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6