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

• ChemBase ID: 464383
• Molecular Formular: C14H21N5OS
• Molecular Mass: 307.41444
• Monoisotopic Mass: 307.14668132
• SMILES: N(c1nccs1)C(=O)C(NCCCc1c([nH]nc1C)C)C
• Canonical SMILES: CC(C(=O)Nc1nccs1)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C14H21N5OS/c1-9-12(10(2)19-18-9)5-4-6-15-11(3)13(20)17-14-16-7-8-21-14/h7-8,11,15H,4-6H2,1-3H3,(H,18,19)(H,16,17,20)
• InChIKey: LXEUVOXREJVKPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 2-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 2-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.596714
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1443824
• LogD (pH = 7.4): 0.49943054
• Log P: 1.7240323
• Molar Refractivity: 85.6281 cm^3
• Polarizability: 31.767042 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.61
• LOG S: -2.82
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 7