3-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridin-2-ol

• ChemBase编号: 378966
• 分子式: C25H22N4O2
• 平均质量: 410.46778
• 单一同位素质量: 410.17427596
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(nccc2)O)C1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: Oc1ncccc1C(=O)N1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H22N4O2/c30-24-19(12-7-14-26-24)25(31)29-15-13-21-20(16-29)23(28-27-21)22(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-12,14,22H,13,15-16H2,(H,26,30)(H,27,28)
• InChIKey: PAJQTFYMOPDQOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridin-2-ol
• IUPAC传统名: 3-[3-(diphenylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridin-2-ol
• 别名: 3-{[3-(diphenylmethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}pyridin-2-ol

理论计算性质

JChem

• Acid pKa: 10.013583
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.396639
• LogD (pH = 7.4): 4.3957605
• Log P: 4.3968034
• 摩尔折射率: 120.6477 cm^3
• 极化性: 45.007923 Å^3
• 极化表面积: 82.11 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: 4
• 质子供体: 2
• Log P: 2.2
• LOG S: -4.07
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4