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

• ChemBase ID: 538244
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: c1(CN(C(C(=O)O)c2ccc(n3nccc3)cc2)C)c([nH]nc1C)C
• Canonical SMILES: OC(=O)C(N(Cc1c(C)n[nH]c1C)C)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C18H21N5O2/c1-12-16(13(2)21-20-12)11-22(3)17(18(24)25)14-5-7-15(8-6-14)23-10-4-9-19-23/h4-10,17H,11H2,1-3H3,(H,20,21)(H,24,25)
• InChIKey: NMAYVJRJPAOIHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.8659869
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6777287
• LogD (pH = 7.4): -0.6964584
• Log P: -0.6779432
• Molar Refractivity: 96.8335 cm^3
• Polarizability: 36.725384 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.87
• LOG S: -6.2
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 6