2-(3,5-dimethyl-4-{6-methylimidazo[2,1-b][1,3]thiazole-3-amido}-1H-pyrazol-1-yl)acetic acid

• ChemBase ID: 658232
• Molecular Formular: C14H15N5O3S
• Molecular Mass: 333.3656
• Monoisotopic Mass: 333.08956037
• SMILES: n12c(C(=O)Nc3c(n(nc3C)CC(=O)O)C)csc1nc(c2)C
• Canonical SMILES: OC(=O)Cn1nc(c(c1C)NC(=O)c1csc2n1cc(n2)C)C
• InChI: InChI=1S/C14H15N5O3S/c1-7-4-18-10(6-23-14(18)15-7)13(22)16-12-8(2)17-19(9(12)3)5-11(20)21/h4,6H,5H2,1-3H3,(H,16,22)(H,20,21)
• InChIKey: JMYLTSYLJLZHTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-4-{6-methylimidazo[2,1-b][1,3]thiazole-3-amido}-1H-pyrazol-1-yl)acetic acid
• IUPAC Traditional name: (3,5-dimethyl-4-{6-methylimidazo[2,1-b][1,3]thiazole-3-amido}pyrazol-1-yl)acetic acid
• Synonyms: (3,5-dimethyl-4-{[(6-methylimidazo[2,1-b][1,3]thiazol-3-yl)carbonyl]amino}-1H-pyrazol-1-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3946786
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.620634
• LogD (pH = 7.4): -3.122418
• Log P: -0.6358486
• Molar Refractivity: 108.2441 cm^3
• Polarizability: 31.060015 Å^3
• Polar Surface Area: 101.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.3
• LOG S: -3.2
• Polar Surface Area: 101.52 Å^2
• Rotatable Bonds: 4