(3R,4S)-1-(1-benzyl-1H-pyrazole-4-carbonyl)-4-phenylpyrrolidin-3-amine

• ChemBase ID: 699928
• Molecular Formular: C21H22N4O
• Molecular Mass: 346.42558
• Monoisotopic Mass: 346.17936134
• SMILES: N1(C(=O)c2cn(nc2)Cc2ccccc2)C[C@@H]([C@H](C1)N)c1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)N)c1ccccc1)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C21H22N4O/c22-20-15-24(14-19(20)17-9-5-2-6-10-17)21(26)18-11-23-25(13-18)12-16-7-3-1-4-8-16/h1-11,13,19-20H,12,14-15,22H2/t19-,20+/m1/s1
• InChIKey: PHCAFRDMDBQXBP-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-(1-benzyl-1H-pyrazole-4-carbonyl)-4-phenylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-(1-benzylpyrazole-4-carbonyl)-4-phenylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-[(1-benzyl-1H-pyrazol-4-yl)carbonyl]-4-phenylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7138273
• LogD (pH = 7.4): 0.60747826
• Log P: 2.187917
• Molar Refractivity: 113.4736 cm^3
• Polarizability: 39.09212 Å^3
• Polar Surface Area: 64.15 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: 1.44
• LOG S: -2.96
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 4