3-(2-phenylethyl)-5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepin-9-yl}-1H-1,2,4-triazole

• ChemBase编号: 438770
• 分子式: C16H19N7
• 平均质量: 309.36896
• 单一同位素质量: 309.17019364
• SMILES: c12n(nnn2)CCCCC1c1nc(n[nH]1)CCc1ccccc1
• Canonical SMILES: C1CCn2c(C(C1)c1[nH]nc(n1)CCc1ccccc1)nnn2
• InChI: InChI=1S/C16H19N7/c1-2-6-12(7-3-1)9-10-14-17-15(19-18-14)13-8-4-5-11-23-16(13)20-21-22-23/h1-3,6-7,13H,4-5,8-11H2,(H,17,18,19)
• InChIKey: NJWISGMUOYAGLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-phenylethyl)-5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepin-9-yl}-1H-1,2,4-triazole
• IUPAC传统名: 3-(2-phenylethyl)-5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepin-9-yl}-1H-1,2,4-triazole
• 别名: 9-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine

理论计算性质

JChem

• Acid pKa: 8.406916
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.036577
• LogD (pH = 7.4): 2.99764
• Log P: 3.0372095
• 摩尔折射率: 101.0281 cm^3
• 极化性: 32.366444 Å^3
• 极化表面积: 85.17 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: 1
• Log P: 1.21
• LOG S: -2.49
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4