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

• ChemBase ID: 730063
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: N1(C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1)C(=O)CCc1c[nH]nc1
• Canonical SMILES: O=C(C1CCCN1C(=O)CCc1c[nH]nc1)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H22N6O2/c27-19(8-7-15-13-21-22-14-15)25-10-2-6-18(25)20(28)24-16-4-1-5-17(12-16)26-11-3-9-23-26/h1,3-5,9,11-14,18H,2,6-8,10H2,(H,21,22)(H,24,28)
• InChIKey: UGLDCLZEELUSDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.122156
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.615814
• LogD (pH = 7.4): 1.6160104
• Log P: 1.6160138
• Molar Refractivity: 107.2795 cm^3
• Polarizability: 40.221546 Å^3
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.29
• LOG S: -4.8
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 6