2-{methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}-2-[4-(1H-pyrazol-1-yl)phenyl]acetic acid

• ChemBase ID: 686764
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: n1(nccc1)c1ccc(C(C(=O)O)N(CCn2c(ncc2)C)C)cc1
• Canonical SMILES: OC(=O)C(c1ccc(cc1)n1cccn1)N(CCn1ccnc1C)C
• InChI: InChI=1S/C18H21N5O2/c1-14-19-9-11-22(14)13-12-21(2)17(18(24)25)15-4-6-16(7-5-15)23-10-3-8-20-23/h3-11,17H,12-13H2,1-2H3,(H,24,25)
• InChIKey: JRGJESQOXUCIKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}-2-[4-(1H-pyrazol-1-yl)phenyl]acetic acid
• IUPAC Traditional name: {methyl[2-(2-methylimidazol-1-yl)ethyl]amino}[4-(pyrazol-1-yl)phenyl]acetic acid
• Synonyms: {methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}[4-(1H-pyrazol-1-yl)phenyl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.90466017
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9960815
• LogD (pH = 7.4): -1.1343837
• Log P: -0.9893853
• Molar Refractivity: 95.1735 cm^3
• Polarizability: 36.73594 Å^3
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.09
• LOG S: -5.53
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 7