4-phenyl-5-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-imidazole

• ChemBase编号: 654290
• 分子式: C22H19N5O
• 平均质量: 369.41916
• 单一同位素质量: 369.15896025
• SMILES: c1(C(=O)N2Cc3c(n[nH]c3CC2)c2ccccc2)c(nc[nH]1)c1ccccc1
• Canonical SMILES: O=C(c1[nH]cnc1c1ccccc1)N1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C22H19N5O/c28-22(21-20(23-14-24-21)16-9-5-2-6-10-16)27-12-11-18-17(13-27)19(26-25-18)15-7-3-1-4-8-15/h1-10,14H,11-13H2,(H,23,24)(H,25,26)
• InChIKey: DFNVAYZCBHNVMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-5-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-imidazole
• IUPAC传统名: 4-phenyl-5-{3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-imidazole
• 别名: 3-phenyl-5-[(4-phenyl-1H-imidazol-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 10.125181
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8756123
• LogD (pH = 7.4): 2.8977315
• Log P: 2.898766
• 摩尔折射率: 108.888 cm^3
• 极化性: 43.127094 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.29
• LOG S: -4.7
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3