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

• ChemBase编号: 666358
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: n12c(nnc1CCN(Cc1cocc1)CC2)C(C)C
• Canonical SMILES: CC(c1nnc2n1CCN(CC2)Cc1cocc1)C
• InChI: InChI=1S/C14H20N4O/c1-11(2)14-16-15-13-3-5-17(6-7-18(13)14)9-12-4-8-19-10-12/h4,8,10-11H,3,5-7,9H2,1-2H3
• InChIKey: PFROAQVLHFDKIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(furan-3-ylmethyl)-3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-(furan-3-ylmethyl)-3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(3-furylmethyl)-3-isopropyl-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): -0.7234964
• LogD (pH = 7.4): 0.9735288
• Log P: 1.4293567
• 摩尔折射率: 75.4939 cm^3
• 极化性: 28.015839 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: 0.97
• LOG S: -1.56
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 2