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

• ChemBase编号: 488160
• 分子式: C22H22F3N5O
• 平均质量: 429.4381896
• 单一同位素质量: 429.17764501
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(F)cc1)C(NC(=O)c1c(ccc(c1)F)F)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCn2c(CC1)nnc2C(NC(=O)c1cc(F)ccc1F)C
• InChI: InChI=1S/C22H22F3N5O/c1-14(26-22(31)18-12-17(24)6-7-19(18)25)21-28-27-20-8-9-29(10-11-30(20)21)13-15-2-4-16(23)5-3-15/h2-7,12,14H,8-11,13H2,1H3,(H,26,31)
• InChIKey: IWTNHUQIBCFQIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.5969925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39600924
• LogD (pH = 7.4): 2.1504326
• Log P: 2.7913504
• 摩尔折射率: 112.3962 cm^3
• 极化性: 40.922783 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -5.3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5