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

• ChemBase编号: 853412
• 分子式: C21H21N7
• 平均质量: 371.43834
• 单一同位素质量: 371.18584371
• SMILES: n12c(nnc1CCN(Cc1nnn(c1)c1ccccc1)CC2)c1ccccc1
• Canonical SMILES: c1ccc(cc1)n1nnc(c1)CN1CCn2c(CC1)nnc2c1ccccc1
• InChI: InChI=1S/C21H21N7/c1-3-7-17(8-4-1)21-24-23-20-11-12-26(13-14-27(20)21)15-18-16-28(25-22-18)19-9-5-2-6-10-19/h1-10,16H,11-15H2
• InChIKey: HAQORQIYQBOLPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-4-({3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)-1H-1,2,3-triazole
• IUPAC传统名: 1-phenyl-4-({3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)-1,2,3-triazole
• 别名: 3-phenyl-7-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-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): 0.8777749
• LogD (pH = 7.4): 2.4526894
• Log P: 2.733709
• 摩尔折射率: 120.6365 cm^3
• 极化性: 42.18264 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.33
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4