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

• ChemBase编号: 406315
• 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)Cc1ccc(N2CCCC2)cc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CN(CC2)Cc1ccc(cc1)N1CCCC1)CCC(F)(F)F)C
• InChI: InChI=1S/C23H30F3N5O/c1-28(2)22(32)21-19-16-29(13-9-20(19)31(27-21)14-10-23(24,25)26)15-17-5-7-18(8-6-17)30-11-3-4-12-30/h5-8H,3-4,9-16H2,1-2H3
• InChIKey: GHOUIQODBBLTKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[4-(pyrrolidin-1-yl)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-(pyrrolidin-1-yl)phenyl]methyl}-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N,N-dimethyl-5-[4-(1-pyrrolidinyl)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): 1.1687535
• LogD (pH = 7.4): 2.6869576
• Log P: 2.9009683
• 摩尔折射率: 131.7855 cm^3
• 极化性: 43.76863 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.16
• LOG S: -5.58
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6