(2R)-2-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-3-hydroxypropanoic acid

• ChemBase ID: 681066
• Molecular Formular: C17H18N4O3
• Molecular Mass: 326.34982
• Monoisotopic Mass: 326.13789046
• SMILES: c1(c2n(cnc2c2ccccc2)[C@@H](C(=O)O)CO)c(n(nc1)C)C
• Canonical SMILES: OC[C@@H](n1cnc(c1c1cnn(c1C)C)c1ccccc1)C(=O)O
• InChI: InChI=1S/C17H18N4O3/c1-11-13(8-19-20(11)2)16-15(12-6-4-3-5-7-12)18-10-21(16)14(9-22)17(23)24/h3-8,10,14,22H,9H2,1-2H3,(H,23,24)/t14-/m1/s1
• InChIKey: KGFVZIAKYLGITA-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-3-hydroxypropanoic acid
• IUPAC Traditional name: (2R)-2-[5-(1,5-dimethylpyrazol-4-yl)-4-phenylimidazol-1-yl]-3-hydroxypropanoic acid
• Synonyms: (2R)-2-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-3-hydroxypropanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9628341
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.07156145
• LogD (pH = 7.4): -1.6763448
• Log P: 0.20347458
• Molar Refractivity: 99.8627 cm^3
• Polarizability: 36.02134 Å^3
• Polar Surface Area: 93.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.64
• LOG S: -3.44
• Polar Surface Area: 93.17 Å^2
• Rotatable Bonds: 5