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

• ChemBase编号: 588717
• 分子式: C26H23N3O2
• 平均质量: 409.47972
• 单一同位素质量: 409.17902699
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(O)cccc2)C1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: Oc1ccccc1C(=O)N1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H23N3O2/c30-23-14-8-7-13-20(23)26(31)29-16-15-22-21(17-29)25(28-27-22)24(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-14,24,30H,15-17H2,(H,27,28)
• InChIKey: BFTUJDSXTIQGJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.172068
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.018969
• LogD (pH = 7.4): 4.9527225
• Log P: 5.0200186
• 摩尔折射率: 122.4911 cm^3
• 极化性: 45.908325 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.0
• LOG S: -5.02
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4