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

• ChemBase编号: 592331
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c1(C2c3nc[nH]c3CCN2)c(n[nH]c1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C16H17N5O/c1-22-11-4-2-10(3-5-11)14-12(8-20-21-14)15-16-13(6-7-17-15)18-9-19-16/h2-5,8-9,15,17H,6-7H2,1H3,(H,18,19)(H,20,21)
• InChIKey: SOOIVNHCVXRMGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.928634
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.35412735
• LogD (pH = 7.4): 1.0367457
• Log P: 1.3418025
• 摩尔折射率: 84.3088 cm^3
• 极化性: 33.248272 Å^3
• 极化表面积: 78.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.68
• LOG S: -0.93
• 极化表面积: 78.62 Å^2
• 可自由旋转的化学键: 3