4-chloro-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 510010
• 分子式: C12H11ClF3N5OS
• 平均质量: 365.7618496
• 单一同位素质量: 365.03249334
• SMILES: c1(c(c(n(n1)C)C(=O)NCc1nc2n(c1)CCS2)Cl)C(F)(F)F
• Canonical SMILES: O=C(c1n(C)nc(c1Cl)C(F)(F)F)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C12H11ClF3N5OS/c1-20-8(7(13)9(19-20)12(14,15)16)10(22)17-4-6-5-21-2-3-23-11(21)18-6/h5H,2-4H2,1H3,(H,17,22)
• InChIKey: VJPBVIUOGKXKGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
• 别名: 4-chloro-N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 极化性: 29.34872 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.853699
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0135376
• LogD (pH = 7.4): 2.0550163
• Log P: 2.0555747
• 摩尔折射率: 91.6288 cm^3

Provided by Chembridge

• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.63