(2S,4S)-N-methyl-4-[4-(2-methylpropyl)-1H-1,2,3-triazol-1-yl]pyrrolidine-2-carboxamide

• ChemBase ID: 561177
• Molecular Formular: C12H21N5O
• Molecular Mass: 251.32804
• Monoisotopic Mass: 251.17461032
• SMILES: n1n(cc(n1)CC(C)C)[C@H]1C[C@H](NC1)C(=O)NC
• Canonical SMILES: CNC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)CC(C)C
• InChI: InChI=1S/C12H21N5O/c1-8(2)4-9-7-17(16-15-9)10-5-11(14-6-10)12(18)13-3/h7-8,10-11,14H,4-6H2,1-3H3,(H,13,18)/t10-,11-/m0/s1
• InChIKey: CYBKYBFFDRHZEL-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.088231
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.822102
• LogD (pH = 7.4): -1.4611447
• Log P: 0.2741953
• Molar Refractivity: 79.5262 cm^3
• Polarizability: 26.622116 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.1
• LOG S: -2.26
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 4