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

• ChemBase ID: 703905
• Molecular Formular: C20H19N5O2
• Molecular Mass: 361.39716
• Monoisotopic Mass: 361.15387487
• SMILES: N1(C(=O)c2cnccc2)C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)c1cccnc1)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H19N5O2/c26-19(23-16-6-1-7-17(13-16)25-12-4-10-22-25)18-8-3-11-24(18)20(27)15-5-2-9-21-14-15/h1-2,4-7,9-10,12-14,18H,3,8,11H2,(H,23,26)
• InChIKey: VDVOJFMSNNOKHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.144235
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6644826
• LogD (pH = 7.4): 1.6693599
• Log P: 1.6694232
• Molar Refractivity: 102.7828 cm^3
• Polarizability: 38.611477 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: -4.78
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4