4-{[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]sulfonyl}-1H-pyrazole

• ChemBase编号: 795371
• 分子式: C16H17N5O3S
• 平均质量: 359.40288
• 单一同位素质量: 359.10521043
• SMILES: S(=O)(=O)(N1Cc2nc([nH]c2CC1)c1cc(OC)ccc1)c1c[nH]nc1
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)S(=O)(=O)c1c[nH]nc1
• InChI: InChI=1S/C16H17N5O3S/c1-24-12-4-2-3-11(7-12)16-19-14-5-6-21(10-15(14)20-16)25(22,23)13-8-17-18-9-13/h2-4,7-9H,5-6,10H2,1H3,(H,17,18)(H,19,20)
• InChIKey: OYRIWOYUHAIZQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]sulfonyl}-1H-pyrazole
• IUPAC传统名: 4-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-ylsulfonyl]-1H-pyrazole
• 别名: 2-(3-methoxyphenyl)-5-(1H-pyrazol-4-ylsulfonyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 9.881741
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.40677628
• LogD (pH = 7.4): 0.6105971
• Log P: 0.6165748
• 摩尔折射率: 103.6042 cm^3
• 极化性: 36.43884 Å^3
• 极化表面积: 103.97 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: 5
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.24
• 极化表面积: 103.97 Å^2
• 可自由旋转的化学键: 3