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

• ChemBase编号: 539721
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: n1c([nH]nc1CC)SCC(=O)NC(CN1Cc2c(CC1)cccc2)C
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)NC(CN1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C18H25N5OS/c1-3-16-20-18(22-21-16)25-12-17(24)19-13(2)10-23-9-8-14-6-4-5-7-15(14)11-23/h4-7,13H,3,8-12H2,1-2H3,(H,19,24)(H,20,21,22)
• InChIKey: SPGXGALXIXRUHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.34172
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.82731515
• LogD (pH = 7.4): 2.4560626
• Log P: 2.5964537
• 摩尔折射率: 103.7142 cm^3
• 极化性: 39.18101 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.4
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7