N-(1-phenylethyl)-2-(1H-1,2,4-triazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase编号: 854923
• 分子式: C20H21N5O3S
• 平均质量: 411.47744
• 单一同位素质量: 411.13651056
• SMILES: S(=O)(=O)(NC(c1ccccc1)C)c1cc2c(CN(C(=O)c3ncn[nH]3)CC2)cc1
• Canonical SMILES: CC(c1ccccc1)NS(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)c1ncn[nH]1
• InChI: InChI=1S/C20H21N5O3S/c1-14(15-5-3-2-4-6-15)24-29(27,28)18-8-7-17-12-25(10-9-16(17)11-18)20(26)19-21-13-22-23-19/h2-8,11,13-14,24H,9-10,12H2,1H3,(H,21,22,23)
• InChIKey: IXXDAUJLWZMORX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-phenylethyl)-2-(1H-1,2,4-triazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: N-(1-phenylethyl)-2-(2H-1,2,4-triazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: N-(1-phenylethyl)-2-(1H-1,2,4-triazol-5-ylcarbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 6.1600666
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9179674
• LogD (pH = 7.4): 0.8903585
• Log P: 2.001564
• 摩尔折射率: 111.2767 cm^3
• 极化性: 42.065407 Å^3
• 极化表面积: 108.05 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: 5
• 质子供体: 2
• Log P: 1.2
• LOG S: -3.22
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 4