N-(3-methoxypropyl)-1-methyl-5-{1-[3-(trifluoromethyl)phenyl]propan-2-yl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 490784
• 分子式: C22H29F3N4O2
• 平均质量: 438.4864696
• 单一同位素质量: 438.22426085
• SMILES: c12c(nn(c1CCN(C2)C(Cc1cc(C(F)(F)F)ccc1)C)C)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1nn(c2c1CN(CC2)C(Cc1cccc(c1)C(F)(F)F)C)C
• InChI: InChI=1S/C22H29F3N4O2/c1-15(12-16-6-4-7-17(13-16)22(23,24)25)29-10-8-19-18(14-29)20(27-28(19)2)21(30)26-9-5-11-31-3/h4,6-7,13,15H,5,8-12,14H2,1-3H3,(H,26,30)
• InChIKey: QEDFSUCGCJJGBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-1-methyl-5-{1-[3-(trifluoromethyl)phenyl]propan-2-yl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-(3-methoxypropyl)-1-methyl-5-{1-[3-(trifluoromethyl)phenyl]propan-2-yl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-(3-methoxypropyl)-1-methyl-5-{1-methyl-2-[3-(trifluoromethyl)phenyl]ethyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.119767
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30017495
• LogD (pH = 7.4): 2.0718648
• Log P: 2.8543994
• 摩尔折射率: 126.0737 cm^3
• 极化性: 42.146774 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.94
• LOG S: -5.3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7