4-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-3-phenyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 722137
• Molecular Formular: C22H23N5O2
• Molecular Mass: 389.45032
• Monoisotopic Mass: 389.185175
• SMILES: c1(c(c(n[nH]1)c1ccccc1)C)C(=O)N(C[C@H]1NC(=O)CC1)Cc1ncccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1[nH]nc(c1C)c1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C22H23N5O2/c1-15-20(16-7-3-2-4-8-16)25-26-21(15)22(29)27(13-17-9-5-6-12-23-17)14-18-10-11-19(28)24-18/h2-9,12,18H,10-11,13-14H2,1H3,(H,24,28)(H,25,26)/t18-/m0/s1
• InChIKey: BARDCSCTWJPJBN-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-3-phenyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 4-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-5-phenyl-N-(pyridin-2-ylmethyl)-2H-pyrazole-3-carboxamide
• Synonyms: 4-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-3-phenyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.684164
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.921134
• LogD (pH = 7.4): 1.9383781
• Log P: 1.9388258
• Molar Refractivity: 110.1927 cm^3
• Polarizability: 42.910473 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.73
• LOG S: -1.43
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 6