4-{1H-imidazo[4,5-c]pyridin-2-yl}-1-methyl-3-(4-phenoxyphenyl)-1H-pyrazole

• ChemBase编号: 411979
• 分子式: C22H17N5O
• 平均质量: 367.40328
• 单一同位素质量: 367.14331019
• SMILES: c1(c2nc3c([nH]2)ccnc3)c(nn(c1)C)c1ccc(Oc2ccccc2)cc1
• Canonical SMILES: Cn1nc(c(c1)c1nc2c([nH]1)ccnc2)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C22H17N5O/c1-27-14-18(22-24-19-11-12-23-13-20(19)25-22)21(26-27)15-7-9-17(10-8-15)28-16-5-3-2-4-6-16/h2-14H,1H3,(H,24,25)
• InChIKey: CFOVWGMMAJJKJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1H-imidazo[4,5-c]pyridin-2-yl}-1-methyl-3-(4-phenoxyphenyl)-1H-pyrazole
• IUPAC传统名: 4-{1H-imidazo[4,5-c]pyridin-2-yl}-1-methyl-3-(4-phenoxyphenyl)pyrazole
• 别名: 2-[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 9.631235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0274935
• LogD (pH = 7.4): 4.025591
• Log P: 4.027825
• 摩尔折射率: 127.8216 cm^3
• 极化性: 43.98467 Å^3
• 极化表面积: 68.62 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: 4.31
• LOG S: -5.56
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4