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

• ChemBase编号: 728989
• 分子式: C13H13ClF3N5O
• 平均质量: 347.7234296
• 单一同位素质量: 347.0760724
• SMILES: c1(c(c(nn1C)C(F)(F)F)Cl)C(=O)Nc1n2c(nc1)CCCC2
• Canonical SMILES: O=C(c1n(C)nc(c1Cl)C(F)(F)F)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C13H13ClF3N5O/c1-21-10(9(14)11(20-21)13(15,16)17)12(23)19-8-6-18-7-4-2-3-5-22(7)8/h6H,2-5H2,1H3,(H,19,23)
• InChIKey: ZQRNPPQISWKAOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
• 别名: 4-chloro-1-methyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.235952
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6143179
• LogD (pH = 7.4): 2.2423217
• Log P: 2.2698686
• 摩尔折射率: 89.8207 cm^3
• 极化性: 28.193802 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: 1.68
• LOG S: -3.17
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 2