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

• ChemBase编号: 483817
• 分子式: C24H21N5OS
• 平均质量: 427.52144
• 单一同位素质量: 427.14668132
• SMILES: n1(nnnc1)c1cc(C(=O)N2Cc3c(CC2)cccc3)cc(c1)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)c1cc(cc(c1)n1cnnn1)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H21N5OS/c1-31-23-8-6-18(7-9-23)20-12-21(14-22(13-20)29-16-25-26-27-29)24(30)28-11-10-17-4-2-3-5-19(17)15-28/h2-9,12-14,16H,10-11,15H2,1H3
• InChIKey: AWYYFIITQXCHOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3484664
• LogD (pH = 7.4): 4.348467
• Log P: 4.348467
• 摩尔折射率: 127.682 cm^3
• 极化性: 48.731903 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 4.68
• LOG S: -6.03
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3