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

• ChemBase编号: 586109
• 分子式: C28H28N4
• 平均质量: 420.54872
• 单一同位素质量: 420.23139692
• SMILES: n12c(nnc1CCc1ccccc1)CCN(Cc1cc3c(c4c(C3)cccc4)cc1)CC2
• Canonical SMILES: c1ccc(cc1)CCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)Cc1c2cccc1
• InChI: InChI=1S/C28H28N4/c1-2-6-21(7-3-1)11-13-27-29-30-28-14-15-31(16-17-32(27)28)20-22-10-12-26-24(18-22)19-23-8-4-5-9-25(23)26/h1-10,12,18H,11,13-17,19-20H2
• InChIKey: RNVHWYJFDQEQQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(9H-fluoren-2-ylmethyl)-3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-(9H-fluoren-2-ylmethyl)-3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(9H-fluoren-2-ylmethyl)-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

• Acid pKa: 17.70931
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6349633
• LogD (pH = 7.4): 4.3991895
• Log P: 5.090271
• 摩尔折射率: 131.9174 cm^3
• 极化性: 50.904427 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.74
• LOG S: -6.7
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5