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

• ChemBase编号: 636599
• 分子式: C23H24F3N5O3
• 平均质量: 475.4635696
• 单一同位素质量: 475.18312431
• SMILES: c1(c2c(n(n1)CCC(F)(F)F)CCN(C(=O)c1c(noc1C)c1ccccc1)C2)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CN(CC2)C(=O)c1c(C)onc1c1ccccc1)CCC(F)(F)F)C
• InChI: InChI=1S/C23H24F3N5O3/c1-14-18(19(28-34-14)15-7-5-4-6-8-15)21(32)30-11-9-17-16(13-30)20(22(33)29(2)3)27-31(17)12-10-23(24,25)26/h4-8H,9-13H2,1-3H3
• InChIKey: GLDKTKUJYPEION-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-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-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N,N-dimethyl-5-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]-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): 2.3041542
• LogD (pH = 7.4): 2.3041558
• Log P: 2.3041558
• 摩尔折射率: 131.5009 cm^3
• 极化性: 44.335197 Å^3
• 极化表面积: 84.47 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: 6
• 质子供体: 0
• Log P: 1.27
• LOG S: -5.8
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 5