3-(2-hydroxyphenyl)-N-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 781764
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N[C@H]1CN(C[C@@H]1OC)C(C)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)c1[nH]nc(c1)c1ccccc1O)C(C)C
• InChI: InChI=1S/C18H24N4O3/c1-11(2)22-9-15(17(10-22)25-3)19-18(24)14-8-13(20-21-14)12-6-4-5-7-16(12)23/h4-8,11,15,17,23H,9-10H2,1-3H3,(H,19,24)(H,20,21)/t15-,17-/m0/s1
• InChIKey: MMKMTGQMNSOVSB-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxyphenyl)-N-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(2-hydroxyphenyl)-N-[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-(2-hydroxyphenyl)-N-[(3S*,4S*)-1-isopropyl-4-methoxy-3-pyrrolidinyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.857385
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.74368525
• LogD (pH = 7.4): 1.0010602
• Log P: 1.3436998
• Molar Refractivity: 95.9445 cm^3
• Polarizability: 37.754333 Å^3
• Polar Surface Area: 90.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.31
• LOG S: -2.18
• Polar Surface Area: 90.48 Å^2
• Rotatable Bonds: 5