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

• ChemBase编号: 638732
• 分子式: C23H21N5O2
• 平均质量: 399.44514
• 单一同位素质量: 399.16952494
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(n[nH]c1)C(=O)O)c1ccc(cc1)c1ccccc1
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H21N5O2/c29-23(30)22-18(12-24-26-22)13-28-11-10-20-19(14-28)21(27-25-20)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,12H,10-11,13-14H2,(H,24,26)(H,25,27)(H,29,30)
• InChIKey: MABPGYRLAOOTOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1274
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.97631884
• LogD (pH = 7.4): 0.7795193
• Log P: 0.9754249
• 摩尔折射率: 116.6702 cm^3
• 极化性: 45.875504 Å^3
• 极化表面积: 97.9 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: 5
• 质子供体: 3
• Log P: 2.74
• LOG S: -4.45
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 5