2-(2-{[4-(1-methyl-1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-pyrrol-1-yl)-1,3-thiazole

• ChemBase编号: 741960
• 分子式: C18H19N7S
• 平均质量: 365.45536
• 单一同位素质量: 365.14226464
• SMILES: c1(C2N(Cc3n(c4nccs4)ccc3)CCc3c2nc[nH]3)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)C1N(CCc2c1nc[nH]2)Cc1cccn1c1nccs1
• InChI: InChI=1S/C18H19N7S/c1-23-10-13(9-22-23)17-16-15(20-12-21-16)4-7-24(17)11-14-3-2-6-25(14)18-19-5-8-26-18/h2-3,5-6,8-10,12,17H,4,7,11H2,1H3,(H,20,21)
• InChIKey: YWKVOFDMNPKIQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[4-(1-methyl-1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-pyrrol-1-yl)-1,3-thiazole
• IUPAC传统名: 2-(2-{[4-(1-methylpyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyrrol-1-yl)-1,3-thiazole
• 别名: 4-(1-methyl-1H-pyrazol-4-yl)-5-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.937688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0868407
• LogD (pH = 7.4): 1.87279
• Log P: 1.9221578
• 摩尔折射率: 122.5163 cm^3
• 极化性: 38.07681 Å^3
• 极化表面积: 67.56 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: 0.65
• LOG S: -1.41
• 极化表面积: 67.56 Å^2
• 可自由旋转的化学键: 4