N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 864743
• Molecular Formular: C17H17N5O2S
• Molecular Mass: 355.41418
• Monoisotopic Mass: 355.11029581
• SMILES: c12n(c(c(s2)C)C)cc(n1)CNC(=O)c1cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCc1nc2n(c1)c(c(s2)C)C
• InChI: InChI=1S/C17H17N5O2S/c1-9-4-5-15(24-9)13-6-14(21-20-13)16(23)18-7-12-8-22-10(2)11(3)25-17(22)19-12/h4-6,8H,7H2,1-3H3,(H,18,23)(H,20,21)
• InChIKey: NJEUGWDZEJNDCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-5-(5-methylfuran-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[(2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-(5-methyl-2-furyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.689972
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9901775
• LogD (pH = 7.4): 2.014219
• Log P: 2.036003
• Molar Refractivity: 107.6536 cm^3
• Polarizability: 36.193592 Å^3
• Polar Surface Area: 88.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.18
• LOG S: -4.51
• Polar Surface Area: 88.22 Å^2
• Rotatable Bonds: 4