4-methyl-2-{2-[(3-propyl-1H-pyrazol-5-yl)formamido]ethyl}-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 632488
• Molecular Formular: C14H18N4O3S
• Molecular Mass: 322.38272
• Monoisotopic Mass: 322.10996146
• SMILES: c1(c(nc(s1)CCNC(=O)c1[nH]nc(c1)CCC)C)C(=O)O
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCCc1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C14H18N4O3S/c1-3-4-9-7-10(18-17-9)13(19)15-6-5-11-16-8(2)12(22-11)14(20)21/h7H,3-6H2,1-2H3,(H,15,19)(H,17,18)(H,20,21)
• InChIKey: UPHAYGWQCLFIQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-{2-[(3-propyl-1H-pyrazol-5-yl)formamido]ethyl}-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 4-methyl-2-{2-[(5-propyl-2H-pyrazol-3-yl)formamido]ethyl}-1,3-thiazole-5-carboxylic acid
• Synonyms: 4-methyl-2-(2-{[(3-propyl-1H-pyrazol-5-yl)carbonyl]amino}ethyl)-1,3-thiazole-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0791352
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2624428
• LogD (pH = 7.4): -2.3081892
• Log P: 0.84142107
• Molar Refractivity: 82.8966 cm^3
• Polarizability: 30.724604 Å^3
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.28
• LOG S: -2.64
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 7