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

• ChemBase编号: 760029
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(c(nn(c1)c1ccccc1)c1ccc(cc1)OC)C1c2nc[nH]c2CCN1
• Canonical SMILES: COc1ccc(cc1)c1nn(cc1C1NCCc2c1nc[nH]2)c1ccccc1
• InChI: InChI=1S/C22H21N5O/c1-28-17-9-7-15(8-10-17)20-18(13-27(26-20)16-5-3-2-4-6-16)21-22-19(11-12-23-21)24-14-25-22/h2-10,13-14,21,23H,11-12H2,1H3,(H,24,25)
• InChIKey: ZVEKKRAMWRHODS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.942449
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4593801
• LogD (pH = 7.4): 2.8348112
• Log P: 3.123437
• 摩尔折射率: 108.9831 cm^3
• 极化性: 43.565678 Å^3
• 极化表面积: 67.76 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: 2
• Log P: 2.59
• LOG S: -3.12
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 4