1-{4-[1-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)ethyl]phenyl}-1H-1,2,4-triazole

• ChemBase编号: 509517
• 分子式: C20H22N8
• 平均质量: 374.44228
• 单一同位素质量: 374.19674274
• SMILES: c1(c2n(C(c3ccc(n4ncnc4)cc3)C)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: CC(n1ccnc1c1nn2c(c1)CNCCC2)c1ccc(cc1)n1cncn1
• InChI: InChI=1S/C20H22N8/c1-15(16-3-5-17(6-4-16)28-14-22-13-24-28)26-10-8-23-20(26)19-11-18-12-21-7-2-9-27(18)25-19/h3-6,8,10-11,13-15,21H,2,7,9,12H2,1H3
• InChIKey: AQISWHLQTJDNPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)ethyl]phenyl}-1H-1,2,4-triazole
• IUPAC传统名: 1-{4-[1-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)ethyl]phenyl}-1,2,4-triazole
• 别名: 2-(1-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}-1H-imidazol-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2519656
• LogD (pH = 7.4): 0.37497684
• Log P: 1.8240643
• 摩尔折射率: 130.1316 cm^3
• 极化性: 41.697227 Å^3
• 极化表面积: 78.38 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: 0.01
• LOG S: -2.24
• 极化表面积: 78.38 Å^2
• 可自由旋转的化学键: 4