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

• ChemBase编号: 325631
• 分子式: C23H32F3N5O
• 平均质量: 451.5282896
• 单一同位素质量: 451.25589533
• SMILES: c1(c2c(n(n1)CCC(F)(F)F)CCN(C2)Cc1ccc(N(CC)CC)cc1)C(=O)N(C)C
• Canonical SMILES: CCN(c1ccc(cc1)CN1CCc2c(C1)c(nn2CCC(F)(F)F)C(=O)N(C)C)CC
• InChI: InChI=1S/C23H32F3N5O/c1-5-30(6-2)18-9-7-17(8-10-18)15-29-13-11-20-19(16-29)21(22(32)28(3)4)27-31(20)14-12-23(24,25)26/h7-10H,5-6,11-16H2,1-4H3
• InChIKey: SBFNTAGGOVPDIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(diethylamino)phenyl]methyl}-N,N-dimethyl-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-{[4-(diethylamino)phenyl]methyl}-N,N-dimethyl-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[4-(diethylamino)benzyl]-N,N-dimethyl-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): 1.3966234
• LogD (pH = 7.4): 3.0066369
• Log P: 3.225463
• 摩尔折射率: 133.7417 cm^3
• 极化性: 44.478752 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 2.58
• LOG S: -5.49
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5