N,N-dimethyl-5-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 560949
• 分子式: C23H30F3N5O
• 平均质量: 449.5124096
• 单一同位素质量: 449.24024527
• SMILES: c1(c2c(n(n1)CCC(F)(F)F)CCN(C2)Cc1cc2c(N(CCC2)C)cc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CN(CC2)Cc1ccc2c(c1)CCCN2C)CCC(F)(F)F)C
• InChI: InChI=1S/C23H30F3N5O/c1-28(2)22(32)21-18-15-30(11-8-20(18)31(27-21)12-9-23(24,25)26)14-16-6-7-19-17(13-16)5-4-10-29(19)3/h6-7,13H,4-5,8-12,14-15H2,1-3H3
• InChIKey: CDKQQFVYXLCVRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)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-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N,N-dimethyl-5-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-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): 1.18271
• LogD (pH = 7.4): 2.7363162
• Log P: 2.9780214
• 摩尔折射率: 132.1551 cm^3
• 极化性: 43.694958 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -5.49
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5