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

• ChemBase编号: 692579
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: c12c([nH]nc1CO)CCN(C2)CCC(c1oc(cc1)C)C
• Canonical SMILES: OCc1n[nH]c2c1CN(CCC(c1ccc(o1)C)C)CC2
• InChI: InChI=1S/C16H23N3O2/c1-11(16-4-3-12(2)21-16)5-7-19-8-6-14-13(9-19)15(10-20)18-17-14/h3-4,11,20H,5-10H2,1-2H3,(H,17,18)
• InChIKey: DGCVENGUEHLYEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.238469
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0320851
• LogD (pH = 7.4): 0.6850055
• Log P: 1.1907132
• 摩尔折射率: 84.0141 cm^3
• 极化性: 31.34962 Å^3
• 极化表面积: 65.29 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: 2
• Log P: 1.63
• LOG S: -1.7
• 极化表面积: 65.29 Å^2
• 可自由旋转的化学键: 5