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

• ChemBase编号: 357911
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: n12c(cc(n1)CCC(=O)N1CCCC1)CN(Cc1cscc1)CC2
• Canonical SMILES: O=C(N1CCCC1)CCc1nn2c(c1)CN(CC2)Cc1cscc1
• InChI: InChI=1S/C18H24N4OS/c23-18(21-6-1-2-7-21)4-3-16-11-17-13-20(8-9-22(17)19-16)12-15-5-10-24-14-15/h5,10-11,14H,1-4,6-9,12-13H2
• InChIKey: VAFKWEPJAJKBBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.77710223
• LogD (pH = 7.4): 1.5685661
• Log P: 1.5983338
• 摩尔折射率: 107.7724 cm^3
• 极化性: 36.834347 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.62
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5