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

• ChemBase编号: 576407
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: n12c(nnc1CCN(Cc1cc3c(c4c(C3)cccc4)cc1)CC2)C1OCCC1
• Canonical SMILES: c1ccc2c(c1)c1ccc(cc1C2)CN1CCc2n(CC1)c(nn2)C1CCCO1
• InChI: InChI=1S/C24H26N4O/c1-2-5-20-18(4-1)15-19-14-17(7-8-21(19)20)16-27-10-9-23-25-26-24(28(23)12-11-27)22-6-3-13-29-22/h1-2,4-5,7-8,14,22H,3,6,9-13,15-16H2
• InChIKey: QIYBAEDEMJENMN-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 17.70931
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8652045
• LogD (pH = 7.4): 2.6186886
• Log P: 3.2549949
• 摩尔折射率: 116.3342 cm^3
• 极化性: 45.0336 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: 2.47
• LOG S: -4.7
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 3