1-(1-{5-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}pyrrolidin-3-yl)-1H-imidazole

• ChemBase编号: 583035
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(nn2c(c1)CN(CC2)Cc1ccccc1)C(=O)N1CC(n2cncc2)CC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)Cc1ccccc1)N1CCC(C1)n1cncc1
• InChI: InChI=1S/C21H24N6O/c28-21(25-8-6-18(15-25)26-9-7-22-16-26)20-12-19-14-24(10-11-27(19)23-20)13-17-4-2-1-3-5-17/h1-5,7,9,12,16,18H,6,8,10-11,13-15H2
• InChIKey: QJRAFSDFGMGSCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{5-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}pyrrolidin-3-yl)-1H-imidazole
• IUPAC传统名: 1-(1-{5-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}pyrrolidin-3-yl)imidazole
• 别名: 5-benzyl-2-{[3-(1H-imidazol-1-yl)pyrrolidin-1-yl]carbonyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2624226
• LogD (pH = 7.4): 1.2764986
• Log P: 1.3544235
• 摩尔折射率: 119.0321 cm^3
• 极化性: 40.698097 Å^3
• 极化表面积: 59.19 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: 4
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.69
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 4