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

• ChemBase ID: 396791
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: N1(C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1)Cc1cnccc1
• Canonical SMILES: O=C(C1CCCN1Cc1cccnc1)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H21N5O/c26-20(19-8-3-11-24(19)15-16-5-2-9-21-14-16)23-17-6-1-7-18(13-17)25-12-4-10-22-25/h1-2,4-7,9-10,12-14,19H,3,8,11,15H2,(H,23,26)
• InChIKey: AKWFUXBZJPDAGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.167689
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5829731
• LogD (pH = 7.4): 2.0890424
• Log P: 2.3128276
• Molar Refractivity: 102.4537 cm^3
• Polarizability: 39.148003 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.5
• LOG S: -3.65
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5