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

• ChemBase编号: 667133
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: c1(C2c3nc[nH]c3CCN2)cn(nc1)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)n1ncc(c1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C17H19N5/c1-11-3-4-14(7-12(11)2)22-9-13(8-21-22)16-17-15(5-6-18-16)19-10-20-17/h3-4,7-10,16,18H,5-6H2,1-2H3,(H,19,20)
• InChIKey: YTIQITUJDFCFMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dimethylphenyl)-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1H-pyrazole
• IUPAC传统名: 1-(3,4-dimethylphenyl)-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyrazole
• 别名: 4-[1-(3,4-dimethylphenyl)-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): 0.9543487
• LogD (pH = 7.4): 2.1238332
• Log P: 2.2748754
• 摩尔折射率: 87.8381 cm^3
• 极化性: 33.587593 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: 1.75
• LOG S: -1.83
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 2