5-[3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-1-phenyl-1H-1,2,3,4-tetrazole

• ChemBase编号: 770452
• 分子式: C17H20N8O
• 平均质量: 352.3937
• 单一同位素质量: 352.1760073
• SMILES: c1(n(nnn1)c1ccccc1)N1CCc2n(c(nn2)C2OCCC2)CC1
• Canonical SMILES: c1ccc(cc1)n1nnnc1N1CCn2c(CC1)nnc2C1CCCO1
• InChI: InChI=1S/C17H20N8O/c1-2-5-13(6-3-1)25-17(20-21-22-25)23-9-8-15-18-19-16(24(15)11-10-23)14-7-4-12-26-14/h1-3,5-6,14H,4,7-12H2
• InChIKey: IGZZHRPKNNGERA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-1-phenyl-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-[3-(oxolan-2-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-1-phenyl-1,2,3,4-tetrazole
• 别名: 7-(1-phenyl-1H-tetrazol-5-yl)-3-(tetrahydrofuran-2-yl)-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: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.3773249
• LogD (pH = 7.4): 1.37754
• Log P: 1.3775427
• 摩尔折射率: 99.8129 cm^3
• 极化性: 36.158447 Å^3
• 极化表面积: 86.78 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: 6
• 质子供体: 0
• Log P: -0.16
• LOG S: -2.94
• 极化表面积: 86.78 Å^2
• 可自由旋转的化学键: 3