N-methyl-2-(1-oxo-1,2-dihydroisoquinolin-2-yl)-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}acetamide

• ChemBase编号: 830222
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)Cn1c(=O)c2c(cc1)cccc2)C
• Canonical SMILES: O=C(N(Cc1nncn1C(C)C)C)Cn1ccc2c(c1=O)cccc2
• InChI: InChI=1S/C18H21N5O2/c1-13(2)23-12-19-20-16(23)10-21(3)17(24)11-22-9-8-14-6-4-5-7-15(14)18(22)25/h4-9,12-13H,10-11H2,1-3H3
• InChIKey: HKPLCNNABBZLAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(1-oxo-1,2-dihydroisoquinolin-2-yl)-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}acetamide
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-2-(1-oxoisoquinolin-2-yl)acetamide
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-2-(1-oxoisoquinolin-2(1H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.251385
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.38196325
• LogD (pH = 7.4): 0.38207415
• Log P: 0.38207555
• 摩尔折射率: 97.2074 cm^3
• 极化性: 35.508804 Å^3
• 极化表面积: 71.33 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: 0
• Log P: 1.27
• LOG S: -2.76
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 5