5-[(3,5-dimethylfuran-2-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 777901
• 分子式: C13H17N3O
• 平均质量: 231.29358
• 单一同位素质量: 231.13716218
• SMILES: c12c([nH]nc2)CCN(C1)Cc1oc(cc1C)C
• Canonical SMILES: Cc1cc(c(o1)CN1CCc2c(C1)cn[nH]2)C
• InChI: InChI=1S/C13H17N3O/c1-9-5-10(2)17-13(9)8-16-4-3-12-11(7-16)6-14-15-12/h5-6H,3-4,7-8H2,1-2H3,(H,14,15)
• InChIKey: XGLJUZSVZZHBEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3,5-dimethylfuran-2-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-[(3,5-dimethylfuran-2-yl)methyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 5-[(3,5-dimethyl-2-furyl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.031622
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.48278514
• LogD (pH = 7.4): 1.127858
• Log P: 1.4477172
• 摩尔折射率: 68.78 cm^3
• 极化性: 25.200953 Å^3
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -1.94
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 2