1-(5-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one

• ChemBase编号: 520802
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n12nc(cc1CNCC2)CCC(=O)N1Cc2c(CC1)c(O)ccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2O)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H22N4O2/c23-17-3-1-2-13-12-21(8-6-16(13)17)18(24)5-4-14-10-15-11-19-7-9-22(15)20-14/h1-3,10,19,23H,4-9,11-12H2
• InChIKey: GUHDETMUVBWEAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one
• IUPAC传统名: 1-(5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one
• 别名: 2-[3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanoyl]-1,2,3,4-tetrahydro-5-isoquinolinol

理论计算性质

JChem

• LogD (pH = 7.4): 0.32137743
• Log P: 0.5838618
• 摩尔折射率: 103.1214 cm^3
• 极化性: 35.099014 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.24756
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3463349

Provided by Chembridge

• Log P: 0.19
• LOG S: -2.47
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2