(3S,4S)-1-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-4-(propan-2-yloxy)pyrrolidin-3-ol

• ChemBase ID: 320950
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)O)OC(C)C)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1C[C@@H]([C@H](C1)O)OC(C)C
• InChI: InChI=1S/C18H23N3O4/c1-12(2)25-17-11-20(10-15(17)22)18(23)13-8-19-21(9-13)14-6-4-5-7-16(14)24-3/h4-9,12,15,17,22H,10-11H2,1-3H3/t15-,17-/m0/s1
• InChIKey: OQWREABVEYTSET-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-4-(propan-2-yloxy)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-isopropoxy-1-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-4-isopropoxy-1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.770328
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1836951
• LogD (pH = 7.4): 1.1836998
• Log P: 1.1837001
• Molar Refractivity: 93.6293 cm^3
• Polarizability: 36.25773 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.51
• LOG S: -2.15
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 5