(2S,4S)-4-amino-1-{[5-(4-chlorophenoxy)-1,3-dimethyl-1H-pyrazol-4-yl]methyl}-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 833615
• Molecular Formular: C18H24ClN5O2
• Molecular Mass: 377.86846
• Monoisotopic Mass: 377.16185271
• SMILES: c1(c(n(nc1C)C)Oc1ccc(Cl)cc1)CN1[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1c(C)nn(c1Oc1ccc(cc1)Cl)C)N
• InChI: InChI=1S/C18H24ClN5O2/c1-11-15(10-24-9-13(20)8-16(24)17(25)21-2)18(23(3)22-11)26-14-6-4-12(19)5-7-14/h4-7,13,16H,8-10,20H2,1-3H3,(H,21,25)/t13-,16-/m0/s1
• InChIKey: FSYPYOCXNLOYNK-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-{[5-(4-chlorophenoxy)-1,3-dimethyl-1H-pyrazol-4-yl]methyl}-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-{[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl}-N-methylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-1-{[5-(4-chlorophenoxy)-1,3-dimethyl-1H-pyrazol-4-yl]methyl}-N-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.005552
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.07213
• LogD (pH = 7.4): -1.011881
• Log P: 0.9253868
• Molar Refractivity: 111.4597 cm^3
• Polarizability: 39.290813 Å^3
• Polar Surface Area: 85.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.68
• LOG S: -3.39
• Polar Surface Area: 85.41 Å^2
• Rotatable Bonds: 5