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

• ChemBase编号: 528701
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(nc([nH]n1)C)C(NC(=O)CN1Cc2c(CC1)cccc2)C
• Canonical SMILES: O=C(NC(c1n[nH]c(n1)C)C)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C16H21N5O/c1-11(16-18-12(2)19-20-16)17-15(22)10-21-8-7-13-5-3-4-6-14(13)9-21/h3-6,11H,7-10H2,1-2H3,(H,17,22)(H,18,19,20)
• InChIKey: TVMMWVLBZLYFSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.029254
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.23608741
• LogD (pH = 7.4): 1.402461
• Log P: 1.4980136
• 摩尔折射率: 86.6332 cm^3
• 极化性: 32.42635 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.7
• LOG S: -2.83
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4