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

• ChemBase编号: 404936
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n12c(nnc1CCN(Cc1cc(Oc3ccccc3)ccc1)CC2)C(C)C
• Canonical SMILES: CC(c1nnc2n1CCN(CC2)Cc1cccc(c1)Oc1ccccc1)C
• InChI: InChI=1S/C22H26N4O/c1-17(2)22-24-23-21-11-12-25(13-14-26(21)22)16-18-7-6-10-20(15-18)27-19-8-4-3-5-9-19/h3-10,15,17H,11-14,16H2,1-2H3
• InChIKey: VVJMJHUFVLXXFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-phenoxyphenyl)methyl]-3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 3-isopropyl-7-[(3-phenoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 3-isopropyl-7-(3-phenoxybenzyl)-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): 1.4009091
• LogD (pH = 7.4): 3.1552386
• Log P: 3.7893984
• 摩尔折射率: 109.2213 cm^3
• 极化性: 41.484398 Å^3
• 极化表面积: 43.18 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: 5
• 质子供体: 0
• Log P: 3.89
• LOG S: -4.5
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4