3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-{[(1,3-thiazol-2-yl)carbamoyl]methyl}propanamide

• ChemBase ID: 674873
• Molecular Formular: C13H17N5O2S
• Molecular Mass: 307.37138
• Monoisotopic Mass: 307.11029581
• SMILES: n1[nH]c(c(c1CCC(=O)NCC(=O)Nc1nccs1)C)C
• Canonical SMILES: O=C(CCc1n[nH]c(c1C)C)NCC(=O)Nc1nccs1
• InChI: InChI=1S/C13H17N5O2S/c1-8-9(2)17-18-10(8)3-4-11(19)15-7-12(20)16-13-14-5-6-21-13/h5-6H,3-4,7H2,1-2H3,(H,15,19)(H,17,18)(H,14,16,20)
• InChIKey: IQNFRMQZEUDMBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-{[(1,3-thiazol-2-yl)carbamoyl]methyl}propanamide
• IUPAC Traditional name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-{[(1,3-thiazol-2-yl)carbamoyl]methyl}propanamide
• Synonyms: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]propanamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.603196
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6184637
• LogD (pH = 7.4): 0.6184459
• Log P: 0.6187069
• Molar Refractivity: 81.1836 cm^3
• Polarizability: 29.76158 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.78
• LOG S: -2.11
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 6