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

• ChemBase编号: 476866
• 分子式: C25H26N4
• 平均质量: 382.50074
• 单一同位素质量: 382.21574685
• SMILES: n12c(nnc1CCc1ccccc1)CCN(Cc1c3c(ccc1)cccc3)CC2
• Canonical SMILES: c1ccc(cc1)CCc1nnc2n1CCN(CC2)Cc1cccc2c1cccc2
• InChI: InChI=1S/C25H26N4/c1-2-7-20(8-3-1)13-14-24-26-27-25-15-16-28(17-18-29(24)25)19-22-11-6-10-21-9-4-5-12-23(21)22/h1-12H,13-19H2
• InChIKey: MAPULOMMMDNSDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(naphthalen-1-ylmethyl)-3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-(naphthalen-1-ylmethyl)-3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(1-naphthylmethyl)-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): 1.8631065
• LogD (pH = 7.4): 3.6267838
• Log P: 4.3139744
• 摩尔折射率: 119.5522 cm^3
• 极化性: 46.4245 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.98
• LOG S: -5.3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5