2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2-propyl-1,3-thiazol-4-yl)formamido]acetic acid

• ChemBase ID: 592645
• Molecular Formular: C14H18N4O3S
• Molecular Mass: 322.38272
• Monoisotopic Mass: 322.10996146
• SMILES: c1(C(NC(=O)c2nc(sc2)CCC)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: CCCc1scc(n1)C(=O)NC(c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C14H18N4O3S/c1-4-5-10-15-9(6-22-10)13(19)16-12(14(20)21)11-7(2)17-18-8(11)3/h6,12H,4-5H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)
• InChIKey: HZYVSUCXBOYGTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2-propyl-1,3-thiazol-4-yl)formamido]acetic acid
• IUPAC Traditional name: (3,5-dimethyl-1H-pyrazol-4-yl)[(2-propyl-1,3-thiazol-4-yl)formamido]acetic acid
• Synonyms: (3,5-dimethyl-1H-pyrazol-4-yl){[(2-propyl-1,3-thiazol-4-yl)carbonyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7061057
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.5966647
• LogD (pH = 7.4): -1.9692526
• Log P: 0.83950937
• Molar Refractivity: 82.4092 cm^3
• Polarizability: 30.657007 Å^3
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.27
• LOG S: -3.48
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 6