N-[(3S,4R)-4-(4-methoxyphenyl)-1-[3-(1H-pyrazol-1-yl)propanoyl]pyrrolidin-3-yl]acetamide

• ChemBase ID: 625307
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC)C(=O)CCn1nccc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)CCn1cccn1
• InChI: InChI=1S/C19H24N4O3/c1-14(24)21-18-13-22(19(25)8-11-23-10-3-9-20-23)12-17(18)15-4-6-16(26-2)7-5-15/h3-7,9-10,17-18H,8,11-13H2,1-2H3,(H,21,24)/t17-,18+/m0/s1
• InChIKey: UHVFWMXXJLGTJW-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(4-methoxyphenyl)-1-[3-(1H-pyrazol-1-yl)propanoyl]pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-(4-methoxyphenyl)-1-[3-(pyrazol-1-yl)propanoyl]pyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-4-(4-methoxyphenyl)-1-[3-(1H-pyrazol-1-yl)propanoyl]-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.317908
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.18189742
• LogD (pH = 7.4): 0.18203066
• Log P: 0.18203236
• Molar Refractivity: 108.2958 cm^3
• Polarizability: 37.52708 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.98
• LOG S: -2.64
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6