N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetamide

• ChemBase编号: 428820
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: N1(C(=O)C(=O)NC(c2n(ncc2)C)COC)Cc2c(CC1)cccc2
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H22N4O3/c1-21-16(7-9-19-21)15(12-25-2)20-17(23)18(24)22-10-8-13-5-3-4-6-14(13)11-22/h3-7,9,15H,8,10-12H2,1-2H3,(H,20,23)
• InChIKey: IADVWCUDJVZVNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetamide
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-2-oxoacetamide
• 别名: 2-(3,4-dihydroisoquinolin-2(1H)-yl)-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 11.76746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.642778
• LogD (pH = 7.4): 0.6428611
• Log P: 0.6428789
• 摩尔折射率: 104.8025 cm^3
• 极化性: 35.621586 Å^3
• 极化表面积: 76.46 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: 1
• Log P: 0.17
• LOG S: -3.15
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5