7-[(3,4-difluorophenyl)methyl]-3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase编号: 859535
• 分子式: C17H20F2N4O
• 平均质量: 334.3637064
• 单一同位素质量: 334.16051772
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1)F)F)CC2)C1OCCC1
• Canonical SMILES: Fc1cc(ccc1F)CN1CCn2c(CC1)nnc2C1CCCO1
• InChI: InChI=1S/C17H20F2N4O/c18-13-4-3-12(10-14(13)19)11-22-6-5-16-20-21-17(23(16)8-7-22)15-2-1-9-24-15/h3-4,10,15H,1-2,5-9,11H2
• InChIKey: GZNOPHISVJCSHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,4-difluorophenyl)methyl]-3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-[(3,4-difluorophenyl)methyl]-3-(oxolan-2-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(3,4-difluorobenzyl)-3-(tetrahydro-2-furanyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5034091
• LogD (pH = 7.4): 1.2277529
• Log P: 1.7746252
• 摩尔折射率: 87.9516 cm^3
• 极化性: 32.43488 Å^3
• 极化表面积: 43.18 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 0.75
• LOG S: -2.98
• 极化表面积: 43.18 Å^2