(3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-(3-phenyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-amine

• ChemBase ID: 520986
• Molecular Formular: C23H26N4O
• Molecular Mass: 374.47874
• Monoisotopic Mass: 374.21066147
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)N(C)C)c2ccc(cc2)C)cc(n[nH]1)c1ccccc1
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-16-9-11-17(12-10-16)19-14-27(15-22(19)26(2)3)23(28)21-13-20(24-25-21)18-7-5-4-6-8-18/h4-13,19,22H,14-15H2,1-3H3,(H,24,25)/t19-,22+/m0/s1
• InChIKey: FRJHUCPQLWZYEY-SIKLNZKXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-(3-phenyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-(5-phenyl-2H-pyrazole-3-carbonyl)pyrrolidin-3-amine
• Synonyms: (3S*,4R*)-N,N-dimethyl-4-(4-methylphenyl)-1-[(3-phenyl-1H-pyrazol-5-yl)carbonyl]pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.434021
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7123558
• LogD (pH = 7.4): 2.4514904
• Log P: 3.3454478
• Molar Refractivity: 113.3972 cm^3
• Polarizability: 44.17427 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.1
• LOG S: -3.72
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4