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

• ChemBase编号: 476893
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n12c(nnc1CCc1ccccc1)CCN(Cc1c(OC)cccc1)CC2
• Canonical SMILES: COc1ccccc1CN1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C22H26N4O/c1-27-20-10-6-5-9-19(20)17-25-14-13-22-24-23-21(26(22)16-15-25)12-11-18-7-3-2-4-8-18/h2-10H,11-17H2,1H3
• InChIKey: BFMLJNUSMCPYCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-methoxyphenyl)methyl]-3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-[(2-methoxyphenyl)methyl]-3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(2-methoxybenzyl)-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): 0.8393212
• LogD (pH = 7.4): 2.5817804
• Log P: 3.1668262
• 摩尔折射率: 109.5652 cm^3
• 极化性: 41.349537 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: 2.73
• LOG S: -3.99
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5