N-[3-(1H-pyrazol-1-yl)phenyl]-1-[3-(1H-pyrazol-1-yl)propanoyl]pyrrolidine-2-carboxamide

• ChemBase ID: 614675
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: N1(C(=O)CCn2nccc2)C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1C(=O)Nc1cccc(c1)n1cccn1)CCn1cccn1
• InChI: InChI=1S/C20H22N6O2/c27-19(8-14-24-11-3-9-21-24)25-12-2-7-18(25)20(28)23-16-5-1-6-17(15-16)26-13-4-10-22-26/h1,3-6,9-11,13,15,18H,2,7-8,12,14H2,(H,23,28)
• InChIKey: DESJGVVLBHGUSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.15129
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3721769
• LogD (pH = 7.4): 1.3723657
• Log P: 1.3723689
• Molar Refractivity: 117.3709 cm^3
• Polarizability: 40.222828 Å^3
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.1
• LOG S: -4.86
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 6