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

• ChemBase编号: 856517
• 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)Cc1c(nn(c1)C)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: Cn1nc(c(c1)CN1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C24H25N5/c1-17-21(14-28(2)27-17)15-29-13-12-23-22(16-29)24(26-25-23)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-11,14H,12-13,15-16H2,1-2H3,(H,25,26)
• InChIKey: XJQGFPLTMDOACQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.390957
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8671497
• LogD (pH = 7.4): 3.5271533
• Log P: 3.914019
• 摩尔折射率: 129.5935 cm^3
• 极化性: 47.16475 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 3.57
• LOG S: -4.04
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4