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

• ChemBase ID: 724744
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: N1(C(=O)C2CC2)C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)C1CC1)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C18H20N4O2/c23-17(16-6-2-10-21(16)18(24)13-7-8-13)20-14-4-1-5-15(12-14)22-11-3-9-19-22/h1,3-5,9,11-13,16H,2,6-8,10H2,(H,20,23)
• InChIKey: VFDOQKJIJKEHHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.151283
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8126603
• LogD (pH = 7.4): 1.812716
• Log P: 1.8127174
• Molar Refractivity: 91.6684 cm^3
• Polarizability: 34.927788 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.68
• LOG S: -4.25
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4