3-[(3-phenyl-1H-pyrazol-4-yl)formamido]-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 830673
• Molecular Formular: C16H15N5O2S
• Molecular Mass: 341.3876
• Monoisotopic Mass: 341.09464575
• SMILES: c1(c(n[nH]c1)c1ccccc1)C(=O)NCCC(=O)Nc1nccs1
• Canonical SMILES: O=C(Nc1nccs1)CCNC(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C16H15N5O2S/c22-13(20-16-18-8-9-24-16)6-7-17-15(23)12-10-19-21-14(12)11-4-2-1-3-5-11/h1-5,8-10H,6-7H2,(H,17,23)(H,19,21)(H,18,20,22)
• InChIKey: BIACFCQBUFEGCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-phenyl-1H-pyrazol-4-yl)formamido]-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-[(3-phenyl-1H-pyrazol-4-yl)formamido]-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]-3-phenyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.8878565
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8771169
• LogD (pH = 7.4): 1.8757701
• Log P: 1.8771626
• Molar Refractivity: 92.2277 cm^3
• Polarizability: 35.04356 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: 2.03
• LOG S: -3.43
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 6