N-[(1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]cyclobutanecarboxamide

• ChemBase ID: 671305
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: n1(nccc1)c1cc(CN2CC(CNC(=O)C3CCC3)CC2)ccc1
• Canonical SMILES: O=C(C1CCC1)NCC1CCN(C1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H26N4O/c25-20(18-5-2-6-18)21-13-17-8-11-23(15-17)14-16-4-1-7-19(12-16)24-10-3-9-22-24/h1,3-4,7,9-10,12,17-18H,2,5-6,8,11,13-15H2,(H,21,25)
• InChIKey: ABNHIEVDKGGSHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]cyclobutanecarboxamide
• IUPAC Traditional name: N-[(1-{[3-(pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]cyclobutanecarboxamide
• Synonyms: N-({1-[3-(1H-pyrazol-1-yl)benzyl]pyrrolidin-3-yl}methyl)cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.832555
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.87875205
• LogD (pH = 7.4): 0.72356874
• Log P: 2.3124392
• Molar Refractivity: 99.9064 cm^3
• Polarizability: 38.94614 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.64
• LOG S: -3.07
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6