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

• ChemBase编号: 366107
• 分子式: C26H27FN6O2
• 平均质量: 474.5299832
• 单一同位素质量: 474.21795235
• SMILES: n12c(nnc1CCN(Cc1nc3c(OC)cccc3cc1)CC2)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCc2n(CC1)c(nn2)CNC(=O)Cc1cccc(c1)F
• InChI: InChI=1S/C26H27FN6O2/c1-35-22-7-3-5-19-8-9-21(29-26(19)22)17-32-11-10-23-30-31-24(33(23)13-12-32)16-28-25(34)15-18-4-2-6-20(27)14-18/h2-9,14H,10-13,15-17H2,1H3,(H,28,34)
• InChIKey: FKCFMKUMNOQUKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.579788
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.09285307
• LogD (pH = 7.4): 1.6921495
• Log P: 1.9988029
• 摩尔折射率: 131.3832 cm^3
• 极化性: 50.812195 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 1.49
• LOG S: -4.81
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6