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

• ChemBase编号: 610722
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: n12c(nnc1CCN(Cc1cc(c(c(c1)OC)OC)OC)CC2)c1ccccc1
• Canonical SMILES: COc1c(OC)cc(cc1OC)CN1CCn2c(CC1)nnc2c1ccccc1
• InChI: InChI=1S/C22H26N4O3/c1-27-18-13-16(14-19(28-2)21(18)29-3)15-25-10-9-20-23-24-22(26(20)12-11-25)17-7-5-4-6-8-17/h4-8,13-14H,9-12,15H2,1-3H3
• InChIKey: FCHTVEUROFXICV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-7-[(3,4,5-trimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 3-phenyl-7-[(3,4,5-trimethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 3-phenyl-7-(3,4,5-trimethoxybenzyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.20828183
• LogD (pH = 7.4): 1.9368227
• Log P: 2.4742808
• 摩尔折射率: 123.8296 cm^3
• 极化性: 43.522602 Å^3
• 极化表面积: 61.64 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: 7
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.14
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 3