N,N-dimethyl-5-({4-[methyl(phenyl)amino]phenyl}methyl)-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 353037
• 分子式: C26H30F3N5O
• 平均质量: 485.5445096
• 单一同位素质量: 485.24024527
• SMILES: c1(c2c(n(n1)CCC(F)(F)F)CCN(C2)Cc1ccc(N(c2ccccc2)C)cc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CN(CC2)Cc1ccc(cc1)N(c1ccccc1)C)CCC(F)(F)F)C
• InChI: InChI=1S/C26H30F3N5O/c1-31(2)25(35)24-22-18-33(15-13-23(22)34(30-24)16-14-26(27,28)29)17-19-9-11-21(12-10-19)32(3)20-7-5-4-6-8-20/h4-12H,13-18H2,1-3H3
• InChIKey: WOZJFRZOUOMRBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2096362
• LogD (pH = 7.4): 3.6671355
• Log P: 3.8585021
• 摩尔折射率: 143.1988 cm^3
• 极化性: 48.50198 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 3.29
• LOG S: -6.63
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 7