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

• ChemBase编号: 638312
• 分子式: C28H30N4O
• 平均质量: 438.564
• 单一同位素质量: 438.2419616
• SMILES: n12c(nnc1CCc1ccccc1)CCN(CC2)Cc1ccc(OCc2ccccc2)cc1
• Canonical SMILES: c1ccc(cc1)CCc1nnc2n1CCN(CC2)Cc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C28H30N4O/c1-3-7-23(8-4-1)13-16-27-29-30-28-17-18-31(19-20-32(27)28)21-24-11-14-26(15-12-24)33-22-25-9-5-2-6-10-25/h1-12,14-15H,13,16-22H2
• InChIKey: NJYBKBGTPRHPKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(benzyloxy)phenyl]methyl}-3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-{[4-(benzyloxy)phenyl]methyl}-3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-[4-(benzyloxy)benzyl]-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.397412
• LogD (pH = 7.4): 4.1659083
• Log P: 4.8912992
• 摩尔折射率: 134.1778 cm^3
• 极化性: 50.964092 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.5
• LOG S: -6.17
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8