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

• ChemBase编号: 509952
• 分子式: C27H28N4
• 平均质量: 408.53802
• 单一同位素质量: 408.23139692
• SMILES: n12c(nnc1CCc1ccccc1)CCN(CC2)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: c1ccc(cc1)CCc1nnc2n1CCN(CC2)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H28N4/c1-3-7-22(8-4-1)13-16-26-28-29-27-17-18-30(19-20-31(26)27)21-23-11-14-25(15-12-23)24-9-5-2-6-10-24/h1-12,14-15H,13,16-21H2
• InChIKey: HJWBCSXWWRNCQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-phenylethyl)-7-[(4-phenylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 3-(2-phenylethyl)-7-[(4-phenylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(4-biphenylylmethyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4227157
• LogD (pH = 7.4): 4.1956506
• Log P: 4.971723
• 摩尔折射率: 128.2382 cm^3
• 极化性: 49.885883 Å^3
• 极化表面积: 33.95 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: 4
• 质子供体: 0
• Log P: 4.7
• LOG S: -6.16
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6