N-{1-[({[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}carbamoyl)methyl]-1H-pyrazol-4-yl}pyridine-2-carboxamide

• ChemBase ID: 567935
• Molecular Formular: C22H22N6O3
• Molecular Mass: 418.44848
• Monoisotopic Mass: 418.17533859
• SMILES: n1(ncc(c1)NC(=O)c1ncccc1)CC(=O)NCc1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)c1ccccn1)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C22H22N6O3/c29-20(24-12-16-6-8-18(9-7-16)28-11-3-5-21(28)30)15-27-14-17(13-25-27)26-22(31)19-4-1-2-10-23-19/h1-2,4,6-10,13-14H,3,5,11-12,15H2,(H,24,29)(H,26,31)
• InChIKey: BMTJAIPNKFIKBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[({[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}carbamoyl)methyl]-1H-pyrazol-4-yl}pyridine-2-carboxamide
• IUPAC Traditional name: N-{1-[({[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}carbamoyl)methyl]pyrazol-4-yl}pyridine-2-carboxamide
• Synonyms: N-[1-(2-oxo-2-{[4-(2-oxo-1-pyrrolidinyl)benzyl]amino}ethyl)-1H-pyrazol-4-yl]-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0929365
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.609117
• LogD (pH = 7.4): 0.60913676
• Log P: 0.60913783
• Molar Refractivity: 126.2563 cm^3
• Polarizability: 43.04303 Å^3
• Polar Surface Area: 109.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.45
• LOG S: -4.7
• Polar Surface Area: 109.22 Å^2
• Rotatable Bonds: 7