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

• ChemBase编号: 701816
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c12c(n(nc1CO)CC)CCN(C2)Cc1cc(c2oc(cc2)C)ccc1
• Canonical SMILES: OCc1nn(c2c1CN(CC2)Cc1cccc(c1)c1ccc(o1)C)CC
• InChI: InChI=1S/C21H25N3O2/c1-3-24-20-9-10-23(13-18(20)19(14-25)22-24)12-16-5-4-6-17(11-16)21-8-7-15(2)26-21/h4-8,11,25H,3,9-10,12-14H2,1-2H3
• InChIKey: YOGSJXDIYLJGSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.012167
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.66853154
• LogD (pH = 7.4): 2.16143
• Log P: 2.3761272
• 摩尔折射率: 115.1333 cm^3
• 极化性: 40.458878 Å^3
• 极化表面积: 54.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -2.88
• 极化表面积: 54.43 Å^2
• 可自由旋转的化学键: 5