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

• ChemBase编号: 430781
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: n12c(nnc1CCc1ccccc1)CCN(Cc1oc(cc1)CC)CC2
• Canonical SMILES: CCc1ccc(o1)CN1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C21H26N4O/c1-2-18-9-10-19(26-18)16-24-13-12-21-23-22-20(25(21)15-14-24)11-8-17-6-4-3-5-7-17/h3-7,9-10H,2,8,11-16H2,1H3
• InChIKey: XNCGFXOUKLJGSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(5-ethylfuran-2-yl)methyl]-3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-[(5-ethylfuran-2-yl)methyl]-3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-[(5-ethyl-2-furyl)methyl]-3-(2-phenylethyl)-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): 0.79524654
• LogD (pH = 7.4): 2.534389
• Log P: 3.106828
• 摩尔折射率: 105.1666 cm^3
• 极化性: 39.29401 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.6
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5