1-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 514636
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c12c(CN(C(=O)C(N3Cc4c(CC3)cccc4)C)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)C(N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C19H24N4O2/c1-14(21-7-6-15-4-2-3-5-16(15)11-21)19(25)22-12-17-10-20-23(8-9-24)18(17)13-22/h2-5,10,14,24H,6-9,11-13H2,1H3
• InChIKey: XSBKFSARHZVEMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]propan-1-one
• 别名: 2-[5-[2-(3,4-dihydro-2(1H)-isoquinolinyl)propanoyl]-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.394795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0076191
• LogD (pH = 7.4): 0.52840394
• Log P: 0.77514774
• 摩尔折射率: 108.3448 cm^3
• 极化性: 36.876526 Å^3
• 极化表面积: 61.6 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: 1
• Log P: 1.03
• LOG S: -2.56
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4