1-[2-(1H-imidazol-5-yl)ethyl]-3-phenyl-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: 786037
• 分子式: C19H21N9
• 平均质量: 375.43034
• 单一同位素质量: 375.19199172
• SMILES: n1c(n(nc1c1ccccc1)CCc1[nH]cnc1)C1c2n(nnn2)CCCC1
• Canonical SMILES: C1CCn2c(C(C1)c1nc(nn1CCc1cnc[nH]1)c1ccccc1)nnn2
• InChI: InChI=1S/C19H21N9/c1-2-6-14(7-3-1)17-22-18(27(24-17)11-9-15-12-20-13-21-15)16-8-4-5-10-28-19(16)23-25-26-28/h1-3,6-7,12-13,16H,4-5,8-11H2,(H,20,21)
• InChIKey: IBBJTHIFMFLXHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-imidazol-5-yl)ethyl]-3-phenyl-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: 1-[2-(3H-imidazol-4-yl)ethyl]-3-phenyl-5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepin-9-yl}-1,2,4-triazole
• 别名: 9-{1-[2-(1H-imidazol-5-yl)ethyl]-3-phenyl-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: 13.433222
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4754512
• LogD (pH = 7.4): 2.000844
• Log P: 2.1785138
• 摩尔折射率: 140.0182 cm^3
• 极化性: 39.447727 Å^3
• 极化表面积: 102.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.91
• 极化表面积: 102.99 Å^2
• 可自由旋转的化学键: 5