(2S,4S)-4-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-1-methylpyrrolidine-2-carboxylic acid

• ChemBase ID: 396701
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(c2n(cnc2c2ccccc2)[C@H]2C[C@H](N(C2)C)C(=O)O)c(n(nc1)C)C
• Canonical SMILES: CN1C[C@H](C[C@H]1C(=O)O)n1cnc(c1c1cnn(c1C)C)c1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-13-16(10-22-24(13)3)19-18(14-7-5-4-6-8-14)21-12-25(19)15-9-17(20(26)27)23(2)11-15/h4-8,10,12,15,17H,9,11H2,1-3H3,(H,26,27)/t15-,17-/m0/s1
• InChIKey: KNGLZCAZESKYLO-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-1-methylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-[5-(1,5-dimethylpyrazol-4-yl)-4-phenylimidazol-1-yl]-1-methylpyrrolidine-2-carboxylic acid
• Synonyms: (4S)-4-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-1-methyl-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.0783305
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.889385
• LogD (pH = 7.4): -0.7704779
• Log P: -0.7723632
• Molar Refractivity: 114.1561 cm^3
• Polarizability: 41.740517 Å^3
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.91
• LOG S: -6.42
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 4