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

• ChemBase编号: 477634
• 分子式: C25H22N4O
• 平均质量: 394.46838
• 单一同位素质量: 394.17936134
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1nc(ccc1)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H22N4O/c1-17-6-5-9-23(26-17)25(30)29-15-14-22-21(16-29)24(28-27-22)20-12-10-19(11-13-20)18-7-3-2-4-8-18/h2-13H,14-16H2,1H3,(H,27,28)
• InChIKey: DDPWXJLVSZIZIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.06469
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.010754
• LogD (pH = 7.4): 4.01093
• Log P: 4.0109324
• 摩尔折射率: 118.4903 cm^3
• 极化性: 47.21183 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: 3.56
• LOG S: -5.12
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3