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

• ChemBase ID: 862542
• Molecular Formular: C15H16N6OS
• Molecular Mass: 328.39214
• Monoisotopic Mass: 328.11063016
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCc1nc2n(c1)CCS2
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C15H16N6OS/c1-20-4-2-3-13(20)11-7-12(19-18-11)14(22)16-8-10-9-21-5-6-23-15(21)17-10/h2-4,7,9H,5-6,8H2,1H3,(H,16,22)(H,18,19)
• InChIKey: XROMXABMYHQCCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.371085
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2786872
• LogD (pH = 7.4): 1.315731
• Log P: 1.3207921
• Molar Refractivity: 90.3035 cm^3
• Polarizability: 34.579765 Å^3
• Polar Surface Area: 80.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.36
• LOG S: -2.6
• Polar Surface Area: 80.53 Å^2
• Rotatable Bonds: 4