N-methyl-5-[(5-propylfuran-2-yl)methyl]-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 735493
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(c2c(n[nH]1)CCN(C2)Cc1oc(cc1)CCC)C(=O)NC
• Canonical SMILES: CCCc1ccc(o1)CN1CCc2c(C1)c([nH]n2)C(=O)NC
• InChI: InChI=1S/C16H22N4O2/c1-3-4-11-5-6-12(22-11)9-20-8-7-14-13(10-20)15(19-18-14)16(21)17-2/h5-6H,3-4,7-10H2,1-2H3,(H,17,21)(H,18,19)
• InChIKey: CSSGKPWLLHEHEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.396706
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.030147098
• LogD (pH = 7.4): 1.1545502
• Log P: 1.2342281
• 摩尔折射率: 86.1507 cm^3
• 极化性: 31.82058 Å^3
• 极化表面积: 74.16 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: 0.39
• LOG S: -1.74
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 5