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

• ChemBase编号: 517884
• 分子式: C24H22F2N6OS
• 平均质量: 480.5328864
• 单一同位素质量: 480.15438679
• SMILES: n12c(nnc1CCN(Cc1nc(cs1)c1ccccc1)CC2)CNC(=O)c1c(F)cccc1F
• Canonical SMILES: O=C(c1c(F)cccc1F)NCc1nnc2n1CCN(CC2)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C24H22F2N6OS/c25-17-7-4-8-18(26)23(17)24(33)27-13-21-30-29-20-9-10-31(11-12-32(20)21)14-22-28-19(15-34-22)16-5-2-1-3-6-16/h1-8,15H,9-14H2,(H,27,33)
• InChIKey: AZRPQPXTCIMAPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-difluoro-N-({7-[(4-phenyl-1,3-thiazol-2-yl)methyl]-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-[(4-phenyl-1,3-thiazol-2-yl)methyl]-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-[(4-phenyl-1,3-thiazol-2-yl)methyl]-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: 11.569829
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2609675
• LogD (pH = 7.4): 2.6758506
• Log P: 2.844919
• 摩尔折射率: 126.9855 cm^3
• 极化性: 48.056583 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 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: -6.09
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6