1-(3-chlorophenyl)-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1H-pyrazole

• ChemBase编号: 393615
• 分子式: C15H14ClN5
• 平均质量: 299.75816
• 单一同位素质量: 299.09377315
• SMILES: c1(C2c3nc[nH]c3CCN2)cn(nc1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1ncc(c1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C15H14ClN5/c16-11-2-1-3-12(6-11)21-8-10(7-20-21)14-15-13(4-5-17-14)18-9-19-15/h1-3,6-9,14,17H,4-5H2,(H,18,19)
• InChIKey: IBHMTKFWRJBPEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1H-pyrazole
• IUPAC传统名: 1-(3-chlorophenyl)-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyrazole
• 别名: 4-[1-(3-chlorophenyl)-1H-pyrazol-4-yl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.942726
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.53156847
• LogD (pH = 7.4): 1.7010405
• Log P: 1.8520772
• 摩尔折射率: 82.5605 cm^3
• 极化性: 31.91231 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: 1.72
• LOG S: -1.85
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 2