(3R,4S)-1-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]-4-phenylpyrrolidin-3-amine

• ChemBase ID: 346566
• Molecular Formular: C21H22N4O
• Molecular Mass: 346.42558
• Monoisotopic Mass: 346.17936134
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)N)c2ccccc2)c(n[nH]c1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1n[nH]cc1C(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1
• InChI: InChI=1S/C21H22N4O/c1-14-6-5-9-16(10-14)20-17(11-23-24-20)21(26)25-12-18(19(22)13-25)15-7-3-2-4-8-15/h2-11,18-19H,12-13,22H2,1H3,(H,23,24)/t18-,19+/m1/s1
• InChIKey: YLAMEIKGQXZIPR-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.808136
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.015481652
• LogD (pH = 7.4): 1.3057104
• Log P: 2.7831888
• Molar Refractivity: 103.4504 cm^3
• Polarizability: 40.481705 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.04
• LOG S: -3.47
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 3