1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 416160
• Molecular Formular: C22H23FN6O2
• Molecular Mass: 422.4554232
• Monoisotopic Mass: 422.18665223
• SMILES: n1(c(c(cn1)C(=O)NCCCN1C(=O)CCC1)C)c1nc(c2c(F)cccc2)ccn1
• Canonical SMILES: O=C1CCCN1CCCNC(=O)c1cnn(c1C)c1nccc(n1)c1ccccc1F
• InChI: InChI=1S/C22H23FN6O2/c1-15-17(21(31)24-10-5-13-28-12-4-8-20(28)30)14-26-29(15)22-25-11-9-19(27-22)16-6-2-3-7-18(16)23/h2-3,6-7,9,11,14H,4-5,8,10,12-13H2,1H3,(H,24,31)
• InChIKey: UOLWRKLOEDOXNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazole-4-carboxamide
• Synonyms: 1-[4-(2-fluorophenyl)-2-pyrimidinyl]-5-methyl-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.590429
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7964876
• LogD (pH = 7.4): 1.7964965
• Log P: 1.7964969
• Molar Refractivity: 115.1864 cm^3
• Polarizability: 43.563175 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.88
• LOG S: -4.77
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 7