1-ethyl-N-[(4-methoxyphenyl)methyl]-5-{[4-(methylsulfanyl)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 344836
• 分子式: C25H30N4O2S
• 平均质量: 450.5963
• 单一同位素质量: 450.20894722
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(SC)cc1)CC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nn(c2c1CN(CC2)Cc1ccc(cc1)SC)CC
• InChI: InChI=1S/C25H30N4O2S/c1-4-29-23-13-14-28(16-19-7-11-21(32-3)12-8-19)17-22(23)24(27-29)25(30)26-15-18-5-9-20(31-2)10-6-18/h5-12H,4,13-17H2,1-3H3,(H,26,30)
• InChIKey: KQTUWSDGIMMJMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(4-methoxyphenyl)methyl]-5-{[4-(methylsulfanyl)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-[(4-methoxyphenyl)methyl]-5-{[4-(methylsulfanyl)phenyl]methyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-ethyl-N-(4-methoxybenzyl)-5-[4-(methylthio)benzyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.106956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5105426
• LogD (pH = 7.4): 3.7168093
• Log P: 3.8101575
• 摩尔折射率: 143.6006 cm^3
• 极化性: 50.087624 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.17
• LOG S: -5.81
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5