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

• ChemBase编号: 540346
• 分子式: C24H30N4O
• 平均质量: 390.5212
• 单一同位素质量: 390.2419616
• SMILES: n12c(nnc1CCc1ccccc1)CCN(Cc1cc(c(cc1C)OC)C)CC2
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C24H30N4O/c1-18-16-22(29-3)19(2)15-21(18)17-27-12-11-24-26-25-23(28(24)14-13-27)10-9-20-7-5-4-6-8-20/h4-8,15-16H,9-14,17H2,1-3H3
• InChIKey: SNFCLJVJIJVDOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-methoxy-2,5-dimethylphenyl)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-methoxy-2,5-dimethylphenyl)methyl]-3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(4-methoxy-2,5-dimethylbenzyl)-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): 1.7528998
• LogD (pH = 7.4): 3.5152652
• Log P: 4.193669
• 摩尔折射率: 119.6476 cm^3
• 极化性: 44.881775 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: 3.68
• LOG S: -5.13
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5