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

• ChemBase编号: 619047
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: N1(Cc2c(CC1)cccc2)C(C(=O)NCCSc1[nH]nnc1)C
• Canonical SMILES: O=C(C(N1CCc2c(C1)cccc2)C)NCCSc1cnn[nH]1
• InChI: InChI=1S/C16H21N5OS/c1-12(16(22)17-7-9-23-15-10-18-20-19-15)21-8-6-13-4-2-3-5-14(13)11-21/h2-5,10,12H,6-9,11H2,1H3,(H,17,22)(H,18,19,20)
• InChIKey: YCXHFYKLFYMDEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,2,3,4-tetrahydroisoquinolin-2-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]propanamide
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]propanamide
• 别名: 2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 7.661479
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.12236178
• LogD (pH = 7.4): 1.2464738
• Log P: 1.2161055
• 摩尔折射率: 93.5565 cm^3
• 极化性: 35.572243 Å^3
• 极化表面积: 73.91 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: 2.45
• LOG S: -3.71
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6