3-({[1-(propan-2-yl)-1H-pyrazol-4-yl]carbamoyl}amino)-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 528222
• Molecular Formular: C13H18N6O2S
• Molecular Mass: 322.38602
• Monoisotopic Mass: 322.12119485
• SMILES: n1(ncc(c1)NC(=O)NCCC(=O)Nc1nccs1)C(C)C
• Canonical SMILES: O=C(Nc1cnn(c1)C(C)C)NCCC(=O)Nc1nccs1
• InChI: InChI=1S/C13H18N6O2S/c1-9(2)19-8-10(7-16-19)17-12(21)14-4-3-11(20)18-13-15-5-6-22-13/h5-9H,3-4H2,1-2H3,(H2,14,17,21)(H,15,18,20)
• InChIKey: YGCFNAXWURHIJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[1-(propan-2-yl)-1H-pyrazol-4-yl]carbamoyl}amino)-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-{[(1-isopropylpyrazol-4-yl)carbamoyl]amino}-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: N~3~-{[(1-isopropyl-1H-pyrazol-4-yl)amino]carbonyl}-N~1~-1,3-thiazol-2-yl-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 10.679706
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.7946479
• LogD (pH = 7.4): 0.79445356
• Log P: 0.79467046
• Molar Refractivity: 96.3082 cm^3
• Polarizability: 30.984709 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.23
• LOG S: -2.6
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 6