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

• ChemBase编号: 416168
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: S(=O)(=O)(c1n(ncc1)CCC)N1Cc2nc([nH]c2CC1)c1ccccc1
• Canonical SMILES: CCCn1nccc1S(=O)(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C18H21N5O2S/c1-2-11-23-17(8-10-19-23)26(24,25)22-12-9-15-16(13-22)21-18(20-15)14-6-4-3-5-7-14/h3-8,10H,2,9,11-13H2,1H3,(H,20,21)
• InChIKey: BZAJTWCQXVUMQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.72733
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6385782
• LogD (pH = 7.4): 1.8626904
• Log P: 1.8665435
• 摩尔折射率: 120.8829 cm^3
• 极化性: 39.33738 Å^3
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.45
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4