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

• ChemBase编号: 540415
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: n12c(nnc1CCN(Cc1cscc1)CC2)C1OCCC1
• Canonical SMILES: C1COC(C1)c1nnc2n1CCN(CC2)Cc1cscc1
• InChI: InChI=1S/C15H20N4OS/c1-2-13(20-8-1)15-17-16-14-3-5-18(6-7-19(14)15)10-12-4-9-21-11-12/h4,9,11,13H,1-3,5-8,10H2
• InChIKey: ALCHEPFZFPFTSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-2-yl)-7-(thiophen-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 3-(oxolan-2-yl)-7-(thiophen-3-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 3-(tetrahydro-2-furanyl)-7-(3-thienylmethyl)-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): -1.0131221
• LogD (pH = 7.4): 0.71907365
• Log P: 1.2696632
• 摩尔折射率: 84.6246 cm^3
• 极化性: 31.699366 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: 0.41
• LOG S: -2.01
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 3