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

• ChemBase编号: 406691
• 分子式: C26H26N4O
• 平均质量: 410.51084
• 单一同位素质量: 410.21066147
• SMILES: n12c(nnc1CCN(Cc1cc(OCc3ccccc3)ccc1)CC2)c1ccccc1
• Canonical SMILES: c1ccc(cc1)COc1cccc(c1)CN1CCn2c(CC1)nnc2c1ccccc1
• InChI: InChI=1S/C26H26N4O/c1-3-8-21(9-4-1)20-31-24-13-7-10-22(18-24)19-29-15-14-25-27-28-26(30(25)17-16-29)23-11-5-2-6-12-23/h1-13,18H,14-17,19-20H2
• InChIKey: SQLUPBHEWMALJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[3-(benzyloxy)phenyl]methyl}-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-{[3-(benzyloxy)phenyl]methyl}-3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-[3-(benzyloxy)benzyl]-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0816545
• LogD (pH = 7.4): 3.8418553
• Log P: 4.5140963
• 摩尔折射率: 135.5158 cm^3
• 极化性: 48.125034 Å^3
• 极化表面积: 43.18 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: 4.38
• LOG S: -5.46
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6