2-(5,6-dimethoxy-1-oxo-1,2-dihydroisoquinolin-2-yl)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 519546
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: n1(c(=O)c2c(cc1)c(c(cc2)OC)OC)CC(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: COc1c(OC)ccc2c1ccn(c2=O)CC(=O)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C20H24N4O4/c1-22(9-7-14-11-21-23(2)12-14)18(25)13-24-10-8-15-16(20(24)26)5-6-17(27-3)19(15)28-4/h5-6,8,10-12H,7,9,13H2,1-4H3
• InChIKey: HZKYLKAKDHAHAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,6-dimethoxy-1-oxo-1,2-dihydroisoquinolin-2-yl)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(5,6-dimethoxy-1-oxoisoquinolin-2-yl)-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide
• 别名: 2-(5,6-dimethoxy-1-oxoisoquinolin-2(1H)-yl)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.32485
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.79184854
• LogD (pH = 7.4): 0.7919492
• Log P: 0.79195046
• 摩尔折射率: 117.2301 cm^3
• 极化性: 39.59974 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.31
• LOG S: -3.12
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 7