2-{[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]formamido}-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

• ChemBase ID: 530180
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: c1(C(NC(=O)c2ccc(n3nc(cc3C)C)cc2)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: Cc1cc(n(n1)c1ccc(cc1)C(=O)NC(c1c(C)n[nH]c1C)C(=O)O)C
• InChI: InChI=1S/C19H21N5O3/c1-10-9-11(2)24(23-10)15-7-5-14(6-8-15)18(25)20-17(19(26)27)16-12(3)21-22-13(16)4/h5-9,17H,1-4H3,(H,20,25)(H,21,22)(H,26,27)
• InChIKey: OUWAFBPHURDZLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7021205
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.6576727
• LogD (pH = 7.4): -1.9088264
• Log P: 0.63148934
• Molar Refractivity: 102.0071 cm^3
• Polarizability: 37.905567 Å^3
• Polar Surface Area: 112.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.45
• LOG S: -3.97
• Polar Surface Area: 112.9 Å^2
• Rotatable Bonds: 5