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

• ChemBase编号: 557798
• 分子式: C17H19N5O3S
• 平均质量: 373.42946
• 单一同位素质量: 373.12086049
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1Cc2nc([nH]c2CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)S(=O)(=O)c1ncn(c1)C
• InChI: InChI=1S/C17H19N5O3S/c1-21-10-16(18-11-21)26(23,24)22-7-6-14-15(9-22)20-17(19-14)12-4-3-5-13(8-12)25-2/h3-5,8,10-11H,6-7,9H2,1-2H3,(H,19,20)
• InChIKey: XKLOMELVCVPVPT-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}-1-methyl-1H-imidazole
• IUPAC传统名: 4-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-ylsulfonyl]-1-methylimidazole
• 别名: 2-(3-methoxyphenyl)-5-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.666444
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.80223817
• LogD (pH = 7.4): 1.0085948
• Log P: 1.0120544
• 摩尔折射率: 108.0818 cm^3
• 极化性: 38.204792 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: 0.74
• LOG S: -2.56
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 3