5-(1H-indol-3-ylmethyl)-N,N-dimethyl-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 727208
• 分子式: C21H24F3N5O
• 平均质量: 419.4433696
• 单一同位素质量: 419.19329507
• SMILES: c1(c2c(n(n1)CCC(F)(F)F)CCN(C2)Cc1c[nH]c2c1cccc2)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CN(CC2)Cc1c[nH]c2c1cccc2)CCC(F)(F)F)C
• InChI: InChI=1S/C21H24F3N5O/c1-27(2)20(30)19-16-13-28(12-14-11-25-17-6-4-3-5-15(14)17)9-7-18(16)29(26-19)10-8-21(22,23)24/h3-6,11,25H,7-10,12-13H2,1-2H3
• InChIKey: RUEWHRAKSWXRTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-indol-3-ylmethyl)-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-(1H-indol-3-ylmethyl)-N,N-dimethyl-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(1H-indol-3-ylmethyl)-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

• Acid pKa: 15.972975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3867747
• LogD (pH = 7.4): 2.052401
• Log P: 2.4426894
• 摩尔折射率: 120.9024 cm^3
• 极化性: 41.141834 Å^3
• 极化表面积: 57.16 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: 1
• Log P: 1.35
• LOG S: -5.3
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 5