N-benzyl-1-methyl-5-[3-(5-methylfuran-2-yl)butyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 638627
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: c12c(nn(c1CCN(C2)CCC(c1oc(cc1)C)C)C)C(=O)NCc1ccccc1
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCc2c(C1)c(nn2C)C(=O)NCc1ccccc1)C
• InChI: InChI=1S/C24H30N4O2/c1-17(22-10-9-18(2)30-22)11-13-28-14-12-21-20(16-28)23(26-27(21)3)24(29)25-15-19-7-5-4-6-8-19/h4-10,17H,11-16H2,1-3H3,(H,25,29)
• InChIKey: PUNKYBXDPMHCBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.091748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9561386
• LogD (pH = 7.4): 2.674826
• Log P: 3.184907
• 摩尔折射率: 131.1521 cm^3
• 极化性: 44.924522 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.73
• LOG S: -6.02
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7