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

• ChemBase编号: 831235
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: S(=O)(=O)(c1c(nn(c1)CC)C)N1Cc2nc([nH]c2CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c(c1)S(=O)(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1)C
• InChI: InChI=1S/C18H21N5O2S/c1-3-22-12-17(13(2)21-22)26(24,25)23-10-9-15-16(11-23)20-18(19-15)14-7-5-4-6-8-14/h4-8,12H,3,9-11H2,1-2H3,(H,19,20)
• InChIKey: AVFQVIJFBNJIJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.72734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1580988
• LogD (pH = 7.4): 1.3822467
• Log P: 1.3861003
• 摩尔折射率: 121.6971 cm^3
• 极化性: 39.255203 Å^3
• 极化表面积: 83.88 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: 1
• Log P: 2.34
• LOG S: -3.91
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 3