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

• ChemBase编号: 658030
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: n12c(nnc1CCN(Cc1oc(cc1)C)CC2)C(C)C
• Canonical SMILES: Cc1ccc(o1)CN1CCn2c(CC1)nnc2C(C)C
• InChI: InChI=1S/C15H22N4O/c1-11(2)15-17-16-14-6-7-18(8-9-19(14)15)10-13-5-4-12(3)20-13/h4-5,11H,6-10H2,1-3H3
• InChIKey: BKGYQKQQVCHPNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(5-methylfuran-2-yl)methyl]-3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 3-isopropyl-7-[(5-methylfuran-2-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 3-isopropyl-7-[(5-methyl-2-furyl)methyl]-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): -0.7673927
• LogD (pH = 7.4): 0.9726609
• Log P: 1.5489192
• 摩尔折射率: 80.5211 cm^3
• 极化性: 29.78015 Å^3
• 极化表面积: 47.09 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: 1.46
• LOG S: -2.72
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 2