1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-(1H-pyrazol-1-yl)butan-1-one

• ChemBase编号: 564786
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: C(=O)(N1Cc2c(cc(c(c2)OC)OC)CC1)C(n1nccc1)CC
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)cc(c(c2)OC)OC)n1cccn1
• InChI: InChI=1S/C18H23N3O3/c1-4-15(21-8-5-7-19-21)18(22)20-9-6-13-10-16(23-2)17(24-3)11-14(13)12-20/h5,7-8,10-11,15H,4,6,9,12H2,1-3H3
• InChIKey: QPDMJUFSIXDSSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(pyrazol-1-yl)butan-1-one
• 别名: 6,7-dimethoxy-2-[2-(1H-pyrazol-1-yl)butanoyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0597
• LogD (pH = 7.4): 2.059803
• Log P: 2.0598044
• 摩尔折射率: 102.5281 cm^3
• 极化性: 35.139824 Å^3
• 极化表面积: 56.59 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: 0
• Log P: 2.38
• LOG S: -3.63
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5