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

• ChemBase编号: 579415
• 分子式: C17H20ClFN4O
• 平均质量: 350.8183032
• 单一同位素质量: 350.13096718
• SMILES: n12c(nnc1CCN(Cc1c(F)cccc1Cl)CC2)C1OCCC1
• Canonical SMILES: Fc1cccc(c1CN1CCn2c(CC1)nnc2C1CCCO1)Cl
• InChI: InChI=1S/C17H20ClFN4O/c18-13-3-1-4-14(19)12(13)11-22-7-6-16-20-21-17(23(16)9-8-22)15-5-2-10-24-15/h1,3-4,15H,2,5-11H2
• InChIKey: FAXFNMZSLHZXSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-chloro-6-fluorophenyl)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-[(2-chloro-6-fluorophenyl)methyl]-3-(oxolan-2-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(2-chloro-6-fluorobenzyl)-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

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.07378372
• LogD (pH = 7.4): 1.773425
• Log P: 2.2359679
• 摩尔折射率: 92.54 cm^3
• 极化性: 34.625553 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.85
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 3