N-[(1S)-2-hydroxy-1-phenylethyl]-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase ID: 607850
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)N[C@@H](c1ccccc1)CO
• Canonical SMILES: OC[C@H](c1ccccc1)NC(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C
• InChI: InChI=1S/C19H23N5O2/c1-13(2)18-20-8-9-24(18)11-15-10-16(23-22-15)19(26)21-17(12-25)14-6-4-3-5-7-14/h3-10,13,17,25H,11-12H2,1-2H3,(H,21,26)(H,22,23)/t17-/m1/s1
• InChIKey: WKXURTRTVGIENJ-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S)-2-hydroxy-1-phenylethyl]-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[(1S)-2-hydroxy-1-phenylethyl]-5-[(2-isopropylimidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide
• Synonyms: N-[(1S)-2-hydroxy-1-phenylethyl]-5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.599924
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.98632145
• LogD (pH = 7.4): 1.7841492
• Log P: 1.8187515
• Molar Refractivity: 99.9073 cm^3
• Polarizability: 37.497326 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.3
• LOG S: -3.34
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 7