3-{[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]amino}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 334473
• Molecular Formular: C13H19N5OS
• Molecular Mass: 293.38786
• Monoisotopic Mass: 293.13103125
• SMILES: c1(NC(=O)CCNC(Cc2[nH]nc(c2)C)C)nccs1
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NCCC(=O)Nc1nccs1
• InChI: InChI=1S/C13H19N5OS/c1-9(7-11-8-10(2)17-18-11)14-4-3-12(19)16-13-15-5-6-20-13/h5-6,8-9,14H,3-4,7H2,1-2H3,(H,17,18)(H,15,16,19)
• InChIKey: UVWLEZKATLFCQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.787477
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.2926776
• LogD (pH = 7.4): -1.0781819
• Log P: 0.70255214
• Molar Refractivity: 80.4896 cm^3
• Polarizability: 30.00831 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: 1.14
• LOG S: -2.31
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 7