2-[(3S,4R)-4-amino-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethan-1-ol

• ChemBase ID: 838869
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N2C[C@@H]([C@H](C2)N)CCO)ccc1
• Canonical SMILES: OCC[C@H]1CN(C[C@@H]1N)C(=O)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C18H24N4O2/c1-12-8-13(2)22(20-12)16-5-3-4-14(9-16)18(24)21-10-15(6-7-23)17(19)11-21/h3-5,8-9,15,17,23H,6-7,10-11,19H2,1-2H3/t15-,17-/m0/s1
• InChIKey: QJHNITJYYXQLSD-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S,4R)-4-amino-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethan-1-ol
• IUPAC Traditional name: 2-[(3S,4R)-4-amino-1-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethanol
• Synonyms: 2-{(3S*,4R*)-4-amino-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]pyrrolidin-3-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.9606
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.607143
• LogD (pH = 7.4): -1.3767117
• Log P: 0.3264199
• Molar Refractivity: 94.4952 cm^3
• Polarizability: 36.226925 Å^3
• Polar Surface Area: 84.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.17
• LOG S: -2.76
• Polar Surface Area: 84.38 Å^2
• Rotatable Bonds: 4