N-[(3S)-1-benzylpyrrolidin-3-yl]-1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 854180
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N[C@@H]1CN(Cc2ccccc2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N[C@H]1CCN(C1)Cc1ccccc1)CC(C)C
• InChI: InChI=1S/C21H30N4O/c1-4-25-20(13-19(23-25)12-16(2)3)21(26)22-18-10-11-24(15-18)14-17-8-6-5-7-9-17/h5-9,13,16,18H,4,10-12,14-15H2,1-3H3,(H,22,26)/t18-/m0/s1
• InChIKey: ZTJQMBSBBZAVFO-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-1-benzylpyrrolidin-3-yl]-1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(3S)-1-benzylpyrrolidin-3-yl]-2-ethyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• Synonyms: N-[(3S)-1-benzyl-3-pyrrolidinyl]-1-ethyl-3-isobutyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.511168
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5382698
• LogD (pH = 7.4): 2.302662
• Log P: 3.0070446
• Molar Refractivity: 117.1289 cm^3
• Polarizability: 40.464733 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.46
• LOG S: -3.89
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7