(2S,4R)-4-(4-{2-[(3-fluoro-4-methylphenyl)formamido]propan-2-yl}-1H-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 550381
• Molecular Formular: C19H25FN6O2
• Molecular Mass: 388.4392032
• Monoisotopic Mass: 388.20230229
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](NC1)C(=O)NC)C(NC(=O)c1cc(c(cc1)C)F)(C)C
• Canonical SMILES: CNC(=O)[C@H]1NC[C@@H](C1)n1nnc(c1)C(NC(=O)c1ccc(c(c1)F)C)(C)C
• InChI: InChI=1S/C19H25FN6O2/c1-11-5-6-12(7-14(11)20)17(27)23-19(2,3)16-10-26(25-24-16)13-8-15(22-9-13)18(28)21-4/h5-7,10,13,15,22H,8-9H2,1-4H3,(H,21,28)(H,23,27)/t13-,15+/m1/s1
• InChIKey: UDUXXZSFGLPYOV-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(4-{2-[(3-fluoro-4-methylphenyl)formamido]propan-2-yl}-1H-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(4-{2-[(3-fluoro-4-methylphenyl)formamido]propan-2-yl}-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-(4-{1-[(3-fluoro-4-methylbenzoyl)amino]-1-methylethyl}-1H-1,2,3-triazol-1-yl)-N-methyl-L-prolinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.21
• LOG S: -3.52
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 3
• LogD (pH = 5.5): -1.8325201
• LogD (pH = 7.4): -0.438149
• Log P: 1.2486163
• Molar Refractivity: 113.6885 cm^3
• Polarizability: 38.765495 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.484958
• H Acceptors: 5