N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-4-(1H-pyrazol-4-yl)butanamide

• ChemBase ID: 538898
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: N1(CC(CN(C(=O)CCCc2c[nH]nc2)C)CC1)c1ccccc1
• Canonical SMILES: O=C(N(CC1CCN(C1)c1ccccc1)C)CCCc1c[nH]nc1
• InChI: InChI=1S/C19H26N4O/c1-22(19(24)9-5-6-16-12-20-21-13-16)14-17-10-11-23(15-17)18-7-3-2-4-8-18/h2-4,7-8,12-13,17H,5-6,9-11,14-15H2,1H3,(H,20,21)
• InChIKey: XWHPPCKYYAQOKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-4-(1H-pyrazol-4-yl)butanamide
• IUPAC Traditional name: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-4-(1H-pyrazol-4-yl)butanamide
• Synonyms: N-methyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]-4-(1H-pyrazol-4-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3182
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2685783
• LogD (pH = 7.4): 2.417961
• Log P: 2.4202402
• Molar Refractivity: 97.9384 cm^3
• Polarizability: 36.76512 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.79
• LOG S: -3.11
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 7