(3R)-3-hydroxy-N-{1-[(2,3,4-trimethoxyphenyl)methyl]-1H-pyrazol-5-yl}pyrrolidine-1-carboxamide

• ChemBase ID: 734981
• Molecular Formular: C18H24N4O5
• Molecular Mass: 376.40696
• Monoisotopic Mass: 376.17466989
• SMILES: c1(NC(=O)N2C[C@@H](CC2)O)n(ncc1)Cc1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)Cn1nccc1NC(=O)N1CC[C@H](C1)O
• InChI: InChI=1S/C18H24N4O5/c1-25-14-5-4-12(16(26-2)17(14)27-3)10-22-15(6-8-19-22)20-18(24)21-9-7-13(23)11-21/h4-6,8,13,23H,7,9-11H2,1-3H3,(H,20,24)/t13-/m1/s1
• InChIKey: QGCBRHODKYKOKX-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-hydroxy-N-{1-[(2,3,4-trimethoxyphenyl)methyl]-1H-pyrazol-5-yl}pyrrolidine-1-carboxamide
• IUPAC Traditional name: (3R)-3-hydroxy-N-{2-[(2,3,4-trimethoxyphenyl)methyl]pyrazol-3-yl}pyrrolidine-1-carboxamide
• Synonyms: (3R)-3-hydroxy-N-[1-(2,3,4-trimethoxybenzyl)-1H-pyrazol-5-yl]pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.187283
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.35141277
• LogD (pH = 7.4): 0.3514716
• Log P: 0.35147303
• Molar Refractivity: 110.4089 cm^3
• Polarizability: 37.567833 Å^3
• Polar Surface Area: 98.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.55
• LOG S: -2.79
• Polar Surface Area: 98.08 Å^2
• Rotatable Bonds: 6