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

• ChemBase编号: 779178
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CCC(=O)N2CCCC2)CC1)C1CC1
• Canonical SMILES: O=C(N1CCCC1)CCc1nn2c(c1)CN(CC2)S(=O)(=O)C1CC1
• InChI: InChI=1S/C16H24N4O3S/c21-16(18-7-1-2-8-18)6-3-13-11-14-12-19(9-10-20(14)17-13)24(22,23)15-4-5-15/h11,15H,1-10,12H2
• InChIKey: BEIPCPSAZYKUIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(cyclopropanesulfonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[5-(cyclopropanesulfonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 5-(cyclopropylsulfonyl)-2-[3-oxo-3-(1-pyrrolidinyl)propyl]-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): -0.41475272
• LogD (pH = 7.4): -0.41470575
• Log P: -0.41470516
• 摩尔折射率: 101.385 cm^3
• 极化性: 35.477673 Å^3
• 极化表面积: 75.51 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: -0.1
• LOG S: -2.99
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4