3-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridine

• ChemBase编号: 509086
• 分子式: C24H20N4O
• 平均质量: 380.4418
• 单一同位素质量: 380.16371128
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cnccc2)C1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1)c1cccnc1
• InChI: InChI=1S/C24H20N4O/c29-24(20-7-4-13-25-15-20)28-14-12-22-21(16-28)23(27-26-22)19-10-8-18(9-11-19)17-5-2-1-3-6-17/h1-11,13,15H,12,14,16H2,(H,26,27)
• InChIKey: RNYPBHCDYFVLGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridine
• IUPAC传统名: 3-[3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridine
• 别名: 3-biphenyl-4-yl-5-(pyridin-3-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.064698
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4887006
• LogD (pH = 7.4): 3.4936485
• Log P: 3.4937122
• 摩尔折射率: 114.2708 cm^3
• 极化性: 45.439827 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.82
• LOG S: -4.38
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3