5-(furan-3-ylmethyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 556992
• 分子式: C13H16N4O2
• 平均质量: 260.29174
• 单一同位素质量: 260.12732577
• SMILES: c12c(nn(c1CCN(C2)Cc1cocc1)C)C(=O)N
• Canonical SMILES: NC(=O)c1nn(c2c1CN(CC2)Cc1cocc1)C
• InChI: InChI=1S/C13H16N4O2/c1-16-11-2-4-17(6-9-3-5-19-8-9)7-10(11)12(15-16)13(14)18/h3,5,8H,2,4,6-7H2,1H3,(H2,14,18)
• InChIKey: GXFHTXMEEHAEFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(furan-3-ylmethyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(furan-3-ylmethyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(3-furylmethyl)-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.652089
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0727574
• LogD (pH = 7.4): 0.09169321
• Log P: 0.17490005
• 摩尔折射率: 82.634 cm^3
• 极化性: 26.317389 Å^3
• 极化表面积: 77.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.07
• LOG S: -1.5
• 极化表面积: 77.29 Å^2
• 可自由旋转的化学键: 3