8-[3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]quinoline

• ChemBase编号: 434014
• 分子式: C26H20N6O
• 平均质量: 432.4766
• 单一同位素质量: 432.16985929
• SMILES: n1(nnnc1)c1cc(C(=O)N2Cc3c(CC2)cccc3)cc(c2c3ncccc3ccc2)c1
• Canonical SMILES: O=C(c1cc(cc(c1)c1cccc2c1nccc2)n1cnnn1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C26H20N6O/c33-26(31-12-10-18-5-1-2-6-20(18)16-31)22-13-21(14-23(15-22)32-17-28-29-30-32)24-9-3-7-19-8-4-11-27-25(19)24/h1-9,11,13-15,17H,10,12,16H2
• InChIKey: RDAGCNDTJLXPCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]quinoline
• IUPAC传统名: 8-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-(1,2,3,4-tetrazol-1-yl)phenyl]quinoline
• 别名: 8-[3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-5-(1H-tetrazol-1-yl)phenyl]quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.866817
• LogD (pH = 7.4): 3.8777628
• Log P: 3.8779042
• 摩尔折射率: 128.8444 cm^3
• 极化性: 50.509357 Å^3
• 极化表面积: 76.8 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: 6
• 质子供体: 0
• Log P: 4.01
• LOG S: -5.95
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 3