3-[5-(1H-imidazol-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 675976
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n12c(cc(n1)CCC(=O)N1CCCC1)CN(Cc1ncc[nH]1)CC2
• Canonical SMILES: O=C(N1CCCC1)CCc1nn2c(c1)CN(CC2)Cc1ncc[nH]1
• InChI: InChI=1S/C17H24N6O/c24-17(22-7-1-2-8-22)4-3-14-11-15-12-21(9-10-23(15)20-14)13-16-18-5-6-19-16/h5-6,11H,1-4,7-10,12-13H2,(H,18,19)
• InChIKey: UWYUFNQAZRENGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1H-imidazol-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[5-(1H-imidazol-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 5-(1H-imidazol-2-ylmethyl)-2-[3-oxo-3-(1-pyrrolidinyl)propyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 12.618155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2990396
• LogD (pH = 7.4): -0.28797647
• Log P: -0.22741173
• 摩尔折射率: 102.9484 cm^3
• 极化性: 35.004868 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.27
• LOG S: -2.67
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5