6-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl}quinoline

• ChemBase编号: 346487
• 分子式: C16H17N5
• 平均质量: 279.33968
• 单一同位素质量: 279.14839557
• SMILES: n12c(nnc1)CCN(Cc1cc3c(nccc3)cc1)CC2
• Canonical SMILES: c1ccc2c(n1)ccc(c2)CN1CCn2c(CC1)nnc2
• InChI: InChI=1S/C16H17N5/c1-2-14-10-13(3-4-15(14)17-6-1)11-20-7-5-16-19-18-12-21(16)9-8-20/h1-4,6,10,12H,5,7-9,11H2
• InChIKey: CICXGCWAUPVOMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl}quinoline
• IUPAC传统名: 6-{5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl}quinoline
• 别名: 7-(6-quinolinylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4821315
• LogD (pH = 7.4): 0.31959757
• Log P: 1.080179
• 摩尔折射率: 83.2597 cm^3
• 极化性: 32.334667 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.48
• LOG S: -2.16
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2