2-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 353875
• 分子式: C20H19FN4OS
• 平均质量: 382.4544632
• 单一同位素质量: 382.12636047
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)N1Cc2c(cc(SC)cc2)CC1
• Canonical SMILES: CSc1ccc2c(c1)CCN(C2)C(=O)c1nnn(c1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H19FN4OS/c1-27-18-7-4-16-12-24(9-8-15(16)10-18)20(26)19-13-25(23-22-19)11-14-2-5-17(21)6-3-14/h2-7,10,13H,8-9,11-12H2,1H3
• InChIKey: VGRLAWSJEYECNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-6-(methylsulfanyl)-3,4-dihydro-1H-isoquinoline
• 别名: 2-{[1-(4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-6-(methylthio)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9638264
• LogD (pH = 7.4): 3.9638267
• Log P: 3.9638267
• 摩尔折射率: 117.3283 cm^3
• 极化性: 39.39522 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 3.33
• LOG S: -5.37
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3