N-[3-(1H-pyrazol-1-yl)phenyl]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 572301
• Molecular Formular: C20H19N5O2
• Molecular Mass: 361.39716
• Monoisotopic Mass: 361.15387487
• SMILES: N1(C(=O)c2ccncc2)C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)c1ccncc1)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H19N5O2/c26-19(23-16-4-1-5-17(14-16)25-13-3-9-22-25)18-6-2-12-24(18)20(27)15-7-10-21-11-8-15/h1,3-5,7-11,13-14,18H,2,6,12H2,(H,23,26)
• InChIKey: BUQBZMKLRYLHSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-pyrazol-1-yl)phenyl]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: N-[3-(pyrazol-1-yl)phenyl]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: 1-isonicotinoyl-N-[3-(1H-pyrazol-1-yl)phenyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.144236
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6666497
• LogD (pH = 7.4): 1.6693875
• Log P: 1.6694232
• Molar Refractivity: 102.7828 cm^3
• Polarizability: 38.610867 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.79
• LOG S: -4.77
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4