2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-[3-(trifluoromethoxy)phenyl]-1H-imidazole

• ChemBase编号: 643028
• 分子式: C17H16F3N5O
• 平均质量: 363.3370496
• 单一同位素质量: 363.13069482
• SMILES: c1(c2n(c3cc(OC(F)(F)F)ccc3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: FC(Oc1cccc(c1)n1ccnc1c1cc2n(n1)CCCNC2)(F)F
• InChI: InChI=1S/C17H16F3N5O/c18-17(19,20)26-14-4-1-3-12(9-14)24-8-6-22-16(24)15-10-13-11-21-5-2-7-25(13)23-15/h1,3-4,6,8-10,21H,2,5,7,11H2
• InChIKey: JXICPTNWLBOCMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-[3-(trifluoromethoxy)phenyl]-1H-imidazole
• IUPAC传统名: 2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-[3-(trifluoromethoxy)phenyl]imidazole
• 别名: 2-{1-[3-(trifluoromethoxy)phenyl]-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33491743
• LogD (pH = 7.4): 1.9249558
• Log P: 3.3727872
• 摩尔折射率: 116.7316 cm^3
• 极化性: 34.29884 Å^3
• 极化表面积: 56.9 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: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.1
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 4