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

• ChemBase编号: 863479
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: c1(C2c3nc[nH]c3CCN2)cn(nc1)c1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)n1ncc(c1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C19H23N5/c1-2-3-4-14-5-7-16(8-6-14)24-12-15(11-23-24)18-19-17(9-10-20-18)21-13-22-19/h5-8,11-13,18,20H,2-4,9-10H2,1H3,(H,21,22)
• InChIKey: JWDSPELETUTEMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-butylphenyl)-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1H-pyrazole
• IUPAC传统名: 1-(4-butylphenyl)-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyrazole
• 别名: 4-[1-(4-butylphenyl)-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): 1.7746291
• LogD (pH = 7.4): 2.9441164
• Log P: 3.09516
• 摩尔折射率: 96.5999 cm^3
• 极化性: 37.356388 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.89
• LOG S: -3.01
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 5