(5-{[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}furan-2-yl)methanol

• ChemBase编号: 793935
• 分子式: C25H25N3O2
• 平均质量: 399.4849
• 单一同位素质量: 399.19467706
• SMILES: c12c(n[nH]c1CCN(C2)Cc1oc(cc1)CO)C(c1ccccc1)c1ccccc1
• Canonical SMILES: OCc1ccc(o1)CN1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H25N3O2/c29-17-21-12-11-20(30-21)15-28-14-13-23-22(16-28)25(27-26-23)24(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,24,29H,13-17H2,(H,26,27)
• InChIKey: QFNVPROZEDINJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.639185
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9497266
• LogD (pH = 7.4): 3.362102
• Log P: 3.529886
• 摩尔折射率: 119.2654 cm^3
• 极化性: 45.078396 Å^3
• 极化表面积: 65.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.31
• LOG S: -4.79
• 极化表面积: 65.29 Å^2
• 可自由旋转的化学键: 6