2-(1,4-dimethylpiperazin-2-yl)-1-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}ethan-1-one

• ChemBase编号: 602675
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n12c(nnc1CCN(C(=O)CC1N(CCN(C1)C)C)CC2)c1ccccc1
• Canonical SMILES: CN1CCN(C(C1)CC(=O)N1CCc2n(CC1)c(nn2)c1ccccc1)C
• InChI: InChI=1S/C20H28N6O/c1-23-10-11-24(2)17(15-23)14-19(27)25-9-8-18-21-22-20(26(18)13-12-25)16-6-4-3-5-7-16/h3-7,17H,8-15H2,1-2H3
• InChIKey: PBGFFWMYYDBMED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,4-dimethylpiperazin-2-yl)-1-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}ethan-1-one
• IUPAC传统名: 2-(1,4-dimethylpiperazin-2-yl)-1-{3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}ethanone
• 别名: 7-[(1,4-dimethylpiperazin-2-yl)acetyl]-3-phenyl-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4158032
• LogD (pH = 7.4): -0.66852957
• Log P: 0.48511368
• 摩尔折射率: 117.9473 cm^3
• 极化性: 41.434193 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.5
• LOG S: -2.31
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 3