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

• ChemBase编号: 434338
• 分子式: C22H25FN6O
• 平均质量: 408.4719032
• 单一同位素质量: 408.20738767
• SMILES: n12c(nnc1CCNC(=O)Cc1ccc(F)cc1)CCN(Cc1cnccc1)CC2
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCCc1nnc2n1CCN(CC2)Cc1cccnc1
• InChI: InChI=1S/C22H25FN6O/c23-19-5-3-17(4-6-19)14-22(30)25-10-7-20-26-27-21-8-11-28(12-13-29(20)21)16-18-2-1-9-24-15-18/h1-6,9,15H,7-8,10-14,16H2,(H,25,30)
• InChIKey: RPIPNDHEJUJJGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-{2-[7-(pyridin-3-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-(pyridin-3-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-(3-pyridinylmethyl)-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: 14.6790495
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5467899
• LogD (pH = 7.4): 0.22358578
• Log P: 0.9366879
• 摩尔折射率: 114.0634 cm^3
• 极化性: 42.639748 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: -0.49
• LOG S: -4.06
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7