3-[(3-cyclopropyl-1H-pyrazol-5-yl)formamido]-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 434913
• Molecular Formular: C13H15N5O2S
• Molecular Mass: 305.3555
• Monoisotopic Mass: 305.09464575
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCCC(=O)Nc1nccs1
• Canonical SMILES: O=C(Nc1nccs1)CCNC(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C13H15N5O2S/c19-11(16-13-15-5-6-21-13)3-4-14-12(20)10-7-9(17-18-10)8-1-2-8/h5-8H,1-4H2,(H,14,20)(H,17,18)(H,15,16,19)
• InChIKey: JIHHAIBHWZZJCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-cyclopropyl-1H-pyrazol-5-yl)formamido]-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-[(5-cyclopropyl-2H-pyrazol-3-yl)formamido]-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 3-cyclopropyl-N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.679678
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.67513233
• LogD (pH = 7.4): 0.6730379
• Log P: 0.6752544
• Molar Refractivity: 79.3317 cm^3
• Polarizability: 28.928799 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: 1.68
• LOG S: -2.86
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 6