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

• ChemBase编号: 376898
• 分子式: C20H20F2N6O
• 平均质量: 398.4092064
• 单一同位素质量: 398.16666573
• SMILES: n12c(nnc1CCN(Cc1cnccc1)CC2)CNC(=O)c1c(F)cccc1F
• Canonical SMILES: O=C(c1c(F)cccc1F)NCc1nnc2n1CCN(CC2)Cc1cccnc1
• InChI: InChI=1S/C20H20F2N6O/c21-15-4-1-5-16(22)19(15)20(29)24-12-18-26-25-17-6-8-27(9-10-28(17)18)13-14-3-2-7-23-11-14/h1-5,7,11H,6,8-10,12-13H2,(H,24,29)
• InChIKey: ZVMYFYKWZJCORS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-difluoro-N-{[7-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide
• IUPAC传统名: 2,6-difluoro-N-{[7-(pyridin-3-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide
• 别名: 2,6-difluoro-N-{[7-(3-pyridinylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 11.569939
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.616307
• LogD (pH = 7.4): 0.15342388
• Log P: 0.8622117
• 摩尔折射率: 105.529 cm^3
• 极化性: 38.492466 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.47
• LOG S: -4.15
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5