N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

• ChemBase编号: 693824
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c12c(c(nn1C)C)c(C(=O)NCCCSCc1occc1)cc(n2)C
• Canonical SMILES: Cc1cc(C(=O)NCCCSCc2ccco2)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C18H22N4O2S/c1-12-10-15(16-13(2)21-22(3)17(16)20-12)18(23)19-7-5-9-25-11-14-6-4-8-24-14/h4,6,8,10H,5,7,9,11H2,1-3H3,(H,19,23)
• InChIKey: YPAGVNQPZOIYJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
• IUPAC传统名: N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
• 别名: N-{3-[(2-furylmethyl)thio]propyl}-1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.653772
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4399724
• LogD (pH = 7.4): 1.4400991
• Log P: 1.4401008
• 摩尔折射率: 111.2869 cm^3
• 极化性: 38.102203 Å^3
• 极化表面积: 72.95 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: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.79
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 7