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

• ChemBase ID: 695927
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC)C(=O)CCCc1c[nH]nc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)CCCc1cn[nH]c1
• InChI: InChI=1S/C20H26N4O3/c1-14(25)23-19-13-24(20(26)5-3-4-15-10-21-22-11-15)12-18(19)16-6-8-17(27-2)9-7-16/h6-11,18-19H,3-5,12-13H2,1-2H3,(H,21,22)(H,23,25)/t18-,19+/m0/s1
• InChIKey: HGYPGIQGDWHERY-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.276789
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.870102
• LogD (pH = 7.4): 0.870244
• Log P: 0.8702459
• Molar Refractivity: 102.8054 cm^3
• Polarizability: 39.36291 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.45
• LOG S: -3.14
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 7