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

• ChemBase编号: 543372
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c1(c(n(nc1)C)C)CN(C(=O)Cn1c(=O)c2c(cc1)c(c(cc2)OC)OC)C
• Canonical SMILES: COc1c(OC)ccc2c1ccn(c2=O)CC(=O)N(Cc1cnn(c1C)C)C
• InChI: InChI=1S/C20H24N4O4/c1-13-14(10-21-23(13)3)11-22(2)18(25)12-24-9-8-15-16(20(24)26)6-7-17(27-4)19(15)28-5/h6-10H,11-12H2,1-5H3
• InChIKey: FIGYDYQAIWIONW-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-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylacetamide
• IUPAC传统名: 2-(5,6-dimethoxy-1-oxoisoquinolin-2-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylacetamide
• 别名: 2-(5,6-dimethoxy-1-oxoisoquinolin-2(1H)-yl)-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.28011
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7026119
• LogD (pH = 7.4): 0.7028476
• Log P: 0.7028506
• 摩尔折射率: 117.6248 cm^3
• 极化性: 39.521603 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.24
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 6