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

• ChemBase编号: 642155
• 分子式: C16H17N5O3S
• 平均质量: 359.40288
• 单一同位素质量: 359.10521043
• SMILES: S(=O)(=O)(c1cc(n2nccc2)ccc1OC)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1CCc2c(C1)nc[nH]2)n1cccn1
• InChI: InChI=1S/C16H17N5O3S/c1-24-15-4-3-12(21-7-2-6-19-21)9-16(15)25(22,23)20-8-5-13-14(10-20)18-11-17-13/h2-4,6-7,9,11H,5,8,10H2,1H3,(H,17,18)
• InChIKey: XUPSDDHPJOMPCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.431983
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14753462
• LogD (pH = 7.4): 0.35747012
• Log P: 0.3734391
• 摩尔折射率: 93.1769 cm^3
• 极化性: 36.432854 Å^3
• 极化表面积: 93.11 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: 1
• Log P: 0.77
• LOG S: -2.48
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 3