1-methyl-2-{5-phenyl-1H-pyrazolo[3,4-b]pyridin-6-yl}-1H-imidazole

• ChemBase编号: 435206
• 分子式: C16H13N5
• 平均质量: 275.30792
• 单一同位素质量: 275.11709544
• SMILES: c1(c2n(ccn2)C)nc2c(cc1c1ccccc1)cn[nH]2
• Canonical SMILES: Cn1ccnc1c1nc2[nH]ncc2cc1c1ccccc1
• InChI: InChI=1S/C16H13N5/c1-21-8-7-17-16(21)14-13(11-5-3-2-4-6-11)9-12-10-18-20-15(12)19-14/h2-10H,1H3,(H,18,19,20)
• InChIKey: URNPHGPBTROGKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-{5-phenyl-1H-pyrazolo[3,4-b]pyridin-6-yl}-1H-imidazole
• IUPAC传统名: 1-methyl-2-{5-phenyl-1H-pyrazolo[3,4-b]pyridin-6-yl}imidazole
• 别名: 6-(1-methyl-1H-imidazol-2-yl)-5-phenyl-1H-pyrazolo[3,4-b]pyridine

理论计算性质

JChem

• Acid pKa: 10.863029
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6074865
• LogD (pH = 7.4): 2.60898
• Log P: 2.6091492
• 摩尔折射率: 91.5861 cm^3
• 极化性: 32.95872 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -4.05
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 2