1-(4-fluoro-2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenyl)-1H-pyrazole

• ChemBase编号: 398203
• 分子式: C15H14FN5
• 平均质量: 283.3035632
• 单一同位素质量: 283.12332369
• SMILES: c12C(c3c(n4nccc4)ccc(c3)F)NCCc2[nH]cn1
• Canonical SMILES: Fc1ccc(c(c1)C1NCCc2c1nc[nH]2)n1cccn1
• InChI: InChI=1S/C15H14FN5/c16-10-2-3-13(21-7-1-5-20-21)11(8-10)14-15-12(4-6-17-14)18-9-19-15/h1-3,5,7-9,14,17H,4,6H2,(H,18,19)
• InChIKey: ZCCCGBSNRXILJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluoro-2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenyl)-1H-pyrazole
• IUPAC传统名: 1-(4-fluoro-2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenyl)pyrazole
• 别名: 4-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.943125
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.20845875
• LogD (pH = 7.4): 1.1334207
• Log P: 1.3907346
• 摩尔折射率: 77.9721 cm^3
• 极化性: 29.703568 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.15
• LOG S: -1.24
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 2