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

• ChemBase编号: 503591
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: n12c(nnc1CCN(Cc1oc(cc1)CC)CC2)c1ccccc1
• Canonical SMILES: CCc1ccc(o1)CN1CCc2n(CC1)c(nn2)c1ccccc1
• InChI: InChI=1S/C19H22N4O/c1-2-16-8-9-17(24-16)14-22-11-10-18-20-21-19(23(18)13-12-22)15-6-4-3-5-7-15/h3-9H,2,10-14H2,1H3
• InChIKey: OAHVEOBOZDEOQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(5-ethylfuran-2-yl)methyl]-3-phenyl-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-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-[(5-ethyl-2-furyl)methyl]-3-phenyl-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): 0.16371027
• LogD (pH = 7.4): 1.9362751
• Log P: 2.729625
• 摩尔折射率: 106.5046 cm^3
• 极化性: 36.442757 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.74
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 3