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

• ChemBase编号: 680991
• 分子式: C20H25F3N4O2
• 平均质量: 410.4333096
• 单一同位素质量: 410.19296072
• SMILES: c12c(nn(c1CCN(C2)C(CC(F)(F)F)C)CCO)C(=O)NCc1ccccc1
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)C(CC(F)(F)F)C)C(=O)NCc1ccccc1
• InChI: InChI=1S/C20H25F3N4O2/c1-14(11-20(21,22)23)26-8-7-17-16(13-26)18(25-27(17)9-10-28)19(29)24-12-15-5-3-2-4-6-15/h2-6,14,28H,7-13H2,1H3,(H,24,29)
• InChIKey: WGFFMMVCINHHJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-(2-hydroxyethyl)-5-(4,4,4-trifluorobutan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-benzyl-1-(2-hydroxyethyl)-5-(4,4,4-trifluorobutan-2-yl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-benzyl-1-(2-hydroxyethyl)-5-(3,3,3-trifluoro-1-methylpropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.061044
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4613262
• LogD (pH = 7.4): 1.7035469
• Log P: 1.8064533
• 摩尔折射率: 115.6303 cm^3
• 极化性: 38.520527 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 1.26
• LOG S: -4.49
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7