N-(2-hydroxyethyl)-1-oxo-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase编号: 482722
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(C(=O)N(Cc2c(n(nc2C)C)C)CCO)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: OCCN(C(=O)c1c[nH]c(=O)c2c1cccc2)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H22N4O3/c1-12-17(13(2)22(3)21-12)11-23(8-9-24)19(26)16-10-20-18(25)15-7-5-4-6-14(15)16/h4-7,10,24H,8-9,11H2,1-3H3,(H,20,25)
• InChIKey: FAHMTDMBDKDDOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-1-oxo-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-1-oxo-N-[(trimethylpyrazol-4-yl)methyl]-2H-isoquinoline-4-carboxamide
• 别名: N-(2-hydroxyethyl)-1-oxo-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1,2-dihydroisoquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.581427
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.24681741
• LogD (pH = 7.4): 0.24883762
• Log P: 0.2488891
• 摩尔折射率: 110.6001 cm^3
• 极化性: 36.8415 Å^3
• 极化表面积: 87.46 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: 2
• Log P: 0.22
• LOG S: -3.28
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 5