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

• ChemBase ID: 615086
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: N1(C(C(=O)Nc2ccc(n3nccc3)cc2)CCC1)Cc1cnccc1
• Canonical SMILES: O=C(C1CCCN1Cc1cccnc1)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C20H21N5O/c26-20(19-5-2-12-24(19)15-16-4-1-10-21-14-16)23-17-6-8-18(9-7-17)25-13-3-11-22-25/h1,3-4,6-11,13-14,19H,2,5,12,15H2,(H,23,26)
• InChIKey: LTDXMMHCKOZATG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.371186
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.67965895
• LogD (pH = 7.4): 2.1266718
• Log P: 2.3128276
• Molar Refractivity: 102.4537 cm^3
• Polarizability: 39.14616 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: -3.66
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5