2-[5-(1-oxo-1,2,3,4-tetrahydroisoquinolin-3-yl)-1-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 437534
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(nc(nn1CCc1ccccc1)CC(=O)N)C1NC(=O)c2c(C1)cccc2
• Canonical SMILES: NC(=O)Cc1nn(c(n1)C1NC(=O)c2c(C1)cccc2)CCc1ccccc1
• InChI: InChI=1S/C21H21N5O2/c22-18(27)13-19-24-20(26(25-19)11-10-14-6-2-1-3-7-14)17-12-15-8-4-5-9-16(15)21(28)23-17/h1-9,17H,10-13H2,(H2,22,27)(H,23,28)
• InChIKey: QKZJQGHODOBDBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1-oxo-1,2,3,4-tetrahydroisoquinolin-3-yl)-1-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[5-(1-oxo-3,4-dihydro-2H-isoquinolin-3-yl)-1-(2-phenylethyl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[5-(1-oxo-1,2,3,4-tetrahydroisoquinolin-3-yl)-1-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.211427
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3379173
• LogD (pH = 7.4): 2.3379214
• Log P: 2.3379276
• 摩尔折射率: 117.2634 cm^3
• 极化性: 39.6484 Å^3
• 极化表面积: 102.9 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: 4
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.64
• 极化表面积: 102.9 Å^2
• 可自由旋转的化学键: 6