1-cyclopentyl-5-{[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1H-imidazole

• ChemBase编号: 753122
• 分子式: C21H24FN5
• 平均质量: 365.4471632
• 单一同位素质量: 365.20157401
• SMILES: c12c(n[nH]c1CCN(C2)Cc1n(cnc1)C1CCCC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1n[nH]c2c1CN(CC2)Cc1cncn1C1CCCC1
• InChI: InChI=1S/C21H24FN5/c22-19-8-4-3-7-17(19)21-18-13-26(10-9-20(18)24-25-21)12-16-11-23-14-27(16)15-5-1-2-6-15/h3-4,7-8,11,14-15H,1-2,5-6,9-10,12-13H2,(H,24,25)
• InChIKey: NYCUKXCYDGQDBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-5-{[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1H-imidazole
• IUPAC传统名: 1-cyclopentyl-5-{[3-(2-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}imidazole
• 别名: 5-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-3-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.069677
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3367132
• LogD (pH = 7.4): 3.0410826
• Log P: 3.2301745
• 摩尔折射率: 105.321 cm^3
• 极化性: 40.62469 Å^3
• 极化表面积: 49.74 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: 3.08
• LOG S: -3.49
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4