N-({1-[(1-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)cyclobutanecarboxamide

• ChemBase ID: 351787
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: n1(ncc(c1)CN1CC(CNC(=O)C2CCC2)CC1)c1ccccc1
• Canonical SMILES: O=C(C1CCC1)NCC1CCN(C1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H26N4O/c25-20(18-5-4-6-18)21-11-16-9-10-23(13-16)14-17-12-22-24(15-17)19-7-2-1-3-8-19/h1-3,7-8,12,15-16,18H,4-6,9-11,13-14H2,(H,21,25)
• InChIKey: JGNISVQJOVECEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(1-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)cyclobutanecarboxamide
• IUPAC Traditional name: N-({1-[(1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)cyclobutanecarboxamide
• Synonyms: N-({1-[(1-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.583168
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.40260884
• LogD (pH = 7.4): 1.3693146
• Log P: 2.3124392
• Molar Refractivity: 99.9064 cm^3
• Polarizability: 38.94643 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