1-{[1-(4-fluorophenyl)cyclopentyl]methyl}-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole

• ChemBase编号: 744218
• 分子式: C22H26FN5
• 平均质量: 379.4737432
• 单一同位素质量: 379.21722408
• SMILES: c1(nn2c(c1)CNCCC2)c1n(CC2(c3ccc(cc3)F)CCCC2)ccn1
• Canonical SMILES: Fc1ccc(cc1)C1(CCCC1)Cn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C22H26FN5/c23-18-6-4-17(5-7-18)22(8-1-2-9-22)16-27-13-11-25-21(27)20-14-19-15-24-10-3-12-28(19)26-20/h4-7,11,13-14,24H,1-3,8-10,12,15-16H2
• InChIKey: FZDVFJBGXTTXHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(4-fluorophenyl)cyclopentyl]methyl}-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC传统名: 1-{[1-(4-fluorophenyl)cyclopentyl]methyl}-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• 别名: 2-(1-{[1-(4-fluorophenyl)cyclopentyl]methyl}-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.52179754
• LogD (pH = 7.4): 2.1585994
• Log P: 3.6079385
• 摩尔折射率: 129.4179 cm^3
• 极化性: 41.71124 Å^3
• 极化表面积: 47.67 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: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.02
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 4