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

• ChemBase编号: 616036
• 分子式: C24H25N5
• 平均质量: 383.4888
• 单一同位素质量: 383.21099583
• SMILES: c12c(n[nH]c1CCN(C2)CCn1c(ncc1)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: Cc1nccn1CCN1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H25N5/c1-18-25-12-14-29(18)16-15-28-13-11-23-22(17-28)24(27-26-23)21-9-7-20(8-10-21)19-5-3-2-4-6-19/h2-10,12,14H,11,13,15-17H2,1H3,(H,26,27)
• InChIKey: MVJFXNDSUKLSEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.391112
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.31657565
• LogD (pH = 7.4): 2.803648
• Log P: 3.6603074
• 摩尔折射率: 117.8672 cm^3
• 极化性: 47.178055 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.75
• LOG S: -4.19
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5