(2S)-1-{[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 425978
• Molecular Formular: C24H24N4O2
• Molecular Mass: 400.47296
• Monoisotopic Mass: 400.18992603
• SMILES: c1(c(c2oc3c(c2)cccc3)nn(c1)Cc1ccccc1)CN1[C@H](C(=O)N)CCC1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1Cc1cn(nc1c1cc2c(o1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C24H24N4O2/c25-24(29)20-10-6-12-27(20)15-19-16-28(14-17-7-2-1-3-8-17)26-23(19)22-13-18-9-4-5-11-21(18)30-22/h1-5,7-9,11,13,16,20H,6,10,12,14-15H2,(H2,25,29)/t20-/m0/s1
• InChIKey: LVKGYVDWMXXOCP-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-{[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl}pyrrolidine-2-carboxamide
• Synonyms: 1-{[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.737456
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5182612
• LogD (pH = 7.4): 3.1375709
• Log P: 3.4679704
• Molar Refractivity: 126.7926 cm^3
• Polarizability: 46.936474 Å^3
• Polar Surface Area: 77.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.89
• LOG S: -4.07
• Polar Surface Area: 77.29 Å^2
• Rotatable Bonds: 6