N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carboxamide

• ChemBase编号: 502911
• 分子式: C15H14F3N5OS
• 平均质量: 369.3647696
• 单一同位素质量: 369.08711575
• SMILES: c12c(nn(c1sc(c2)C(=O)Nc1n2c(nc1)CCCC2)C)C(F)(F)F
• Canonical SMILES: O=C(c1cc2c(s1)n(nc2C(F)(F)F)C)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C15H14F3N5OS/c1-22-14-8(12(21-22)15(16,17)18)6-9(25-14)13(24)20-11-7-19-10-4-2-3-5-23(10)11/h6-7H,2-5H2,1H3,(H,20,24)
• InChIKey: KQOVOSUCQRRPAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1-methyl-3-(trifluoromethyl)thieno[2,3-c]pyrazole-5-carboxamide
• 别名: 1-methyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.300695
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3730683
• LogD (pH = 7.4): 3.0042033
• Log P: 3.0328856
• 摩尔折射率: 97.2805 cm^3
• 极化性: 31.627373 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.75
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 2