3-phenyl-N-{1-[7-(quinolin-8-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}propanamide

• ChemBase编号: 490048
• 分子式: C27H30N6O
• 平均质量: 454.5667
• 单一同位素质量: 454.24810961
• SMILES: n12c(nnc1CCN(Cc1c3ncccc3ccc1)CC2)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCN(CC2)Cc1cccc2c1nccc2)C)CCc1ccccc1
• InChI: InChI=1S/C27H30N6O/c1-20(29-25(34)13-12-21-7-3-2-4-8-21)27-31-30-24-14-16-32(17-18-33(24)27)19-23-10-5-9-22-11-6-15-28-26(22)23/h2-11,15,20H,12-14,16-19H2,1H3,(H,29,34)
• InChIKey: FVVZVPGSHRQMHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.204553
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.61556494
• LogD (pH = 7.4): 2.3590772
• Log P: 2.9456332
• 摩尔折射率: 134.3207 cm^3
• 极化性: 52.347805 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.69
• LOG S: -4.99
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7