2,2-dimethyl-N-({1-[(3-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)propanamide

• ChemBase ID: 390598
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CC(CNC(=O)C(C)(C)C)CC1
• Canonical SMILES: O=C(C(C)(C)C)NCC1CCN(C1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C20H28N4O/c1-20(2,3)19(25)21-11-15-9-10-24(13-15)14-17-12-22-23-18(17)16-7-5-4-6-8-16/h4-8,12,15H,9-11,13-14H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: DCWVVKHDIDOJNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-N-({1-[(3-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)propanamide
• IUPAC Traditional name: 2,2-dimethyl-N-({1-[(3-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)propanamide
• Synonyms: 2,2-dimethyl-N-({1-[(3-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.456939
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.02180194
• LogD (pH = 7.4): 1.6055466
• Log P: 3.139052
• Molar Refractivity: 101.6985 cm^3
• Polarizability: 40.37641 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.05
• LOG S: -3.43
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6