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

• ChemBase ID: 676685
• Molecular Formular: C18H18N4O3S
• Molecular Mass: 370.42552
• Monoisotopic Mass: 370.10996146
• SMILES: c1(C(NC(=O)c2nc(sc2)Cc2ccccc2)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: O=C(c1csc(n1)Cc1ccccc1)NC(c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C18H18N4O3S/c1-10-15(11(2)22-21-10)16(18(24)25)20-17(23)13-9-26-14(19-13)8-12-6-4-3-5-7-12/h3-7,9,16H,8H2,1-2H3,(H,20,23)(H,21,22)(H,24,25)
• InChIKey: LBRBSUFZFLAYMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.670247
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.0343297
• LogD (pH = 7.4): -1.2969187
• Log P: 1.512414
• Molar Refractivity: 97.9032 cm^3
• Polarizability: 36.49974 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: 2.22
• LOG S: -3.8
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 6