6-(methylsulfanyl)-2-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 702513
• 分子式: C18H17N5OS
• 平均质量: 351.42548
• 单一同位素质量: 351.11538119
• SMILES: N1(C(=O)c2c(c3nnn[nH]3)cccc2)Cc2c(cc(SC)cc2)CC1
• Canonical SMILES: CSc1ccc2c(c1)CCN(C2)C(=O)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C18H17N5OS/c1-25-14-7-6-13-11-23(9-8-12(13)10-14)18(24)16-5-3-2-4-15(16)17-19-21-22-20-17/h2-7,10H,8-9,11H2,1H3,(H,19,20,21,22)
• InChIKey: WVIDQPPVOQOFPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methylsulfanyl)-2-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 6-(methylsulfanyl)-2-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-3,4-dihydro-1H-isoquinoline
• 别名: 6-(methylthio)-2-[2-(1H-tetrazol-5-yl)benzoyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 4.1331573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7548805
• LogD (pH = 7.4): 1.341903
• Log P: 2.9443772
• 摩尔折射率: 112.9731 cm^3
• 极化性: 37.76791 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.2
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3