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

• ChemBase编号: 729452
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c(nn(c1)CC)C)CN(C(=O)Cn1c(=O)c2c(cc1)cccc2)C
• Canonical SMILES: CCn1nc(c(c1)CN(C(=O)Cn1ccc2c(c1=O)cccc2)C)C
• InChI: InChI=1S/C19H22N4O2/c1-4-23-12-16(14(2)20-23)11-21(3)18(24)13-22-10-9-15-7-5-6-8-17(15)19(22)25/h5-10,12H,4,11,13H2,1-3H3
• InChIKey: USWVETPLFXCYFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.28011
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.306152
• LogD (pH = 7.4): 1.3068017
• Log P: 1.3068099
• 摩尔折射率: 108.8888 cm^3
• 极化性: 36.286053 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.03
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 5