N-[3-(1H-pyrazol-5-yl)phenyl]-1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidine-4-carboxamide

• ChemBase ID: 676345
• Molecular Formular: C24H25N7O
• Molecular Mass: 427.5016
• Monoisotopic Mass: 427.21205846
• SMILES: n1(c(CN2CCC(C(=O)Nc3cc(c4[nH]ncc4)ccc3)CC2)ccc1)c1ncccn1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cccn1c1ncccn1)Nc1cccc(c1)c1[nH]ncc1
• InChI: InChI=1S/C24H25N7O/c32-23(28-20-5-1-4-19(16-20)22-7-12-27-29-22)18-8-14-30(15-9-18)17-21-6-2-13-31(21)24-25-10-3-11-26-24/h1-7,10-13,16,18H,8-9,14-15,17H2,(H,27,29)(H,28,32)
• InChIKey: FEFVNRJFFCYVEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-pyrazol-5-yl)phenyl]-1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidine-4-carboxamide
• IUPAC Traditional name: N-[3-(2H-pyrazol-3-yl)phenyl]-1-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}piperidine-4-carboxamide
• Synonyms: N-[3-(1H-pyrazol-5-yl)phenyl]-1-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.934226
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.28921482
• LogD (pH = 7.4): 2.0634916
• Log P: 2.9302611
• Molar Refractivity: 136.2012 cm^3
• Polarizability: 48.08956 Å^3
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.15
• LOG S: -5.2
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 6