N-cyclopropyl-4-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}piperazine-2-carboxamide

• ChemBase ID: 731136
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: n1(nccc1)c1cc(c(CN2CC(C(=O)NC3CC3)NCC2)cc1)C
• Canonical SMILES: O=C(C1NCCN(C1)Cc1ccc(cc1C)n1cccn1)NC1CC1
• InChI: InChI=1S/C19H25N5O/c1-14-11-17(24-9-2-7-21-24)6-3-15(14)12-23-10-8-20-18(13-23)19(25)22-16-4-5-16/h2-3,6-7,9,11,16,18,20H,4-5,8,10,12-13H2,1H3,(H,22,25)
• InChIKey: ZZJQILFYVNRPGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-4-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}piperazine-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-4-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}piperazine-2-carboxamide
• Synonyms: N-cyclopropyl-4-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.560795
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4535794
• LogD (pH = 7.4): 0.24362533
• Log P: 1.5501918
• Molar Refractivity: 98.519 cm^3
• Polarizability: 38.548107 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.08
• LOG S: -2.6
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 5