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

• ChemBase编号: 596466
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: c12c(n[nH]c1CCN(C2)Cc1oc(cc1)CO)c1c2c(ccc1)cccc2
• Canonical SMILES: OCc1ccc(o1)CN1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2
• InChI: InChI=1S/C22H21N3O2/c26-14-17-9-8-16(27-17)12-25-11-10-21-20(13-25)22(24-23-21)19-7-3-5-15-4-1-2-6-18(15)19/h1-9,26H,10-14H2,(H,23,24)
• InChIKey: AWZIVXXFUGBSAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}furan-2-yl)methanol
• IUPAC传统名: (5-{[3-(naphthalen-1-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}furan-2-yl)methanol
• 别名: (5-{[3-(1-naphthyl)-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: 13.625801
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7129852
• LogD (pH = 7.4): 2.42292
• Log P: 2.9099383
• 摩尔折射率: 106.4969 cm^3
• 极化性: 42.646996 Å^3
• 极化表面积: 65.29 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: 3.31
• LOG S: -3.91
• 极化表面积: 65.29 Å^2
• 可自由旋转的化学键: 4