(2S,4S)-4-[4-(4-chlorophenyl)-1H-1,2,3-triazol-1-yl]-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 864591
• Molecular Formular: C14H16ClN5O
• Molecular Mass: 305.76274
• Monoisotopic Mass: 305.10433784
• SMILES: n1n(cc(n1)c1ccc(cc1)Cl)[C@H]1C[C@H](NC1)C(=O)NC
• Canonical SMILES: CNC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H16ClN5O/c1-16-14(21)12-6-11(7-17-12)20-8-13(18-19-20)9-2-4-10(15)5-3-9/h2-5,8,11-12,17H,6-7H2,1H3,(H,16,21)/t11-,12-/m0/s1
• InChIKey: GHCFKOVTWMQMMZ-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-[4-(4-chlorophenyl)-1H-1,2,3-triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-[4-(4-chlorophenyl)-1,2,3-triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-[4-(4-chlorophenyl)-1H-1,2,3-triazol-1-yl]-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3145075
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7432289
• LogD (pH = 7.4): -0.37026364
• Log P: 1.347822
• Molar Refractivity: 90.7272 cm^3
• Polarizability: 32.136948 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.35
• LOG S: -3.04
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 3