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

• ChemBase编号: 582495
• 分子式: C26H27FN6O
• 平均质量: 458.5305832
• 单一同位素质量: 458.22303773
• SMILES: n12c(nnc1CCNC(=O)Cc1ccc(F)cc1)CCN(Cc1cc3ncccc3cc1)CC2
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)nccc2
• InChI: InChI=1S/C26H27FN6O/c27-22-7-4-19(5-8-22)17-26(34)29-12-9-24-30-31-25-10-13-32(14-15-33(24)25)18-20-3-6-21-2-1-11-28-23(21)16-20/h1-8,11,16H,9-10,12-15,17-18H2,(H,29,34)
• InChIKey: WTKQFBZRJDYCES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.728067
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.11982135
• LogD (pH = 7.4): 1.6425045
• Log P: 2.312015
• 摩尔折射率: 130.1416 cm^3
• 极化性: 50.127533 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: 0.89
• LOG S: -5.46
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7