2-methyl-4-{[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1H-imidazole

• ChemBase编号: 616016
• 分子式: C23H23N5
• 平均质量: 369.46222
• 单一同位素质量: 369.19534576
• SMILES: c12c(n[nH]c1CCN(C2)Cc1nc([nH]c1)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: Cc1[nH]cc(n1)CN1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H23N5/c1-16-24-13-20(25-16)14-28-12-11-22-21(15-28)23(27-26-22)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-10,13H,11-12,14-15H2,1H3,(H,24,25)(H,26,27)
• InChIKey: ZTHDIAOZMNDJIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1H-imidazole
• IUPAC传统名: 2-methyl-4-{[3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1H-imidazole
• 别名: 3-biphenyl-4-yl-5-[(2-methyl-1H-imidazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.396117
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3839921
• LogD (pH = 7.4): 3.169931
• Log P: 3.4408555
• 摩尔折射率: 112.9719 cm^3
• 极化性: 45.4136 Å^3
• 极化表面积: 60.6 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: 3
• 质子供体: 2
• Log P: 2.57
• LOG S: -3.08
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4