2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase编号: 376863
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1Cc2c(C(C1)O)cccc2
• Canonical SMILES: O=C(N1CC(O)c2c(C1)cccc2)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C18H21N3O3/c1-11-18(13(3)22)12(2)21(19-11)10-17(24)20-8-14-6-4-5-7-15(14)16(23)9-20/h4-7,16,23H,8-10H2,1-3H3
• InChIKey: DTAQELBAWYDKKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC传统名: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
• 别名: 1-{1-[2-(4-hydroxy-3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]-3,5-dimethyl-1H-pyrazol-4-yl}ethanone

理论计算性质

JChem

• Acid pKa: 14.012637
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2529207
• LogD (pH = 7.4): 0.2534365
• Log P: 0.25344318
• 摩尔折射率: 101.9353 cm^3
• 极化性: 34.31123 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.69
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3