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

• ChemBase ID: 348666
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: N1(C(=O)c2ccc(Cn3nc(cc3C)C)cc2)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc(cc1)Cn1nc(cc1C)C)N
• InChI: InChI=1S/C20H27N5O2/c1-4-22-19(26)18-10-17(21)12-24(18)20(27)16-7-5-15(6-8-16)11-25-14(3)9-13(2)23-25/h5-9,17-18H,4,10-12,21H2,1-3H3,(H,22,26)/t17-,18+/m1/s1
• InChIKey: WXAJMJPSQVPJKX-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.224075
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.573207
• LogD (pH = 7.4): -1.3684111
• Log P: 0.36920196
• Molar Refractivity: 116.0008 cm^3
• Polarizability: 39.74913 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.57
• LOG S: -2.38
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 5