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

• ChemBase ID: 790418
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: n1(nc(c(c1C)NC(=O)[C@H]1[C@@H](C1)c1ccccc1)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(c(c1C)NC(=O)[C@@H]1C[C@H]1c1ccccc1)C
• InChI: InChI=1S/C17H19N3O3/c1-10-16(11(2)20(19-10)9-15(21)22)18-17(23)14-8-13(14)12-6-4-3-5-7-12/h3-7,13-14H,8-9H2,1-2H3,(H,18,23)(H,21,22)/t13-,14+/m0/s1
• InChIKey: GGMKQXXVOUCXRW-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3,5-dimethyl-4-[(1R,2R)-2-phenylcyclopropaneamido]-1H-pyrazol-1-yl}acetic acid
• IUPAC Traditional name: {3,5-dimethyl-4-[(1R,2R)-2-phenylcyclopropaneamido]pyrazol-1-yl}acetic acid
• Synonyms: [3,5-dimethyl-4-({[(1R*,2R*)-2-phenylcyclopropyl]carbonyl}amino)-1H-pyrazol-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7026587
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.22755253
• LogD (pH = 7.4): -1.6871433
• Log P: 1.3802354
• Molar Refractivity: 97.693 cm^3
• Polarizability: 32.31041 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.44
• LOG S: -1.86
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 5