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

• ChemBase编号: 777522
• 分子式: C22H25F3N6O
• 平均质量: 446.4687096
• 单一同位素质量: 446.20419411
• SMILES: c1(c2c(n(n1)CCC(F)(F)F)CCN(C2)Cc1c(n[nH]c1)c1ccccc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CN(CC2)Cc1c[nH]nc1c1ccccc1)CCC(F)(F)F)C
• InChI: InChI=1S/C22H25F3N6O/c1-29(2)21(32)20-17-14-30(10-8-18(17)31(28-20)11-9-22(23,24)25)13-16-12-26-27-19(16)15-6-4-3-5-7-15/h3-7,12H,8-11,13-14H2,1-2H3,(H,26,27)
• InChIKey: DXDABOBEGLZGSB-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 14.475337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.013696
• LogD (pH = 7.4): 2.4788299
• Log P: 2.674698
• 摩尔折射率: 128.2675 cm^3
• 极化性: 43.70552 Å^3
• 极化表面积: 70.05 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: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -5.16
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 6