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

• ChemBase编号: 435025
• 分子式: C13H14F2N4
• 平均质量: 264.2738664
• 单一同位素质量: 264.11865291
• SMILES: n12c(nnc1)CCN(Cc1cc(c(cc1)F)F)CC2
• Canonical SMILES: Fc1cc(ccc1F)CN1CCn2c(CC1)nnc2
• InChI: InChI=1S/C13H14F2N4/c14-11-2-1-10(7-12(11)15)8-18-4-3-13-17-16-9-19(13)6-5-18/h1-2,7,9H,3-6,8H2
• InChIKey: UPPMAYGWEZECFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,4-difluorophenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-[(3,4-difluorophenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(3,4-difluorobenzyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2059609
• LogD (pH = 7.4): 0.5516626
• Log P: 1.2079282
• 摩尔折射率: 69.7712 cm^3
• 极化性: 25.103716 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.17
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 2