(2S)-1-{1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carbonyl}pyrrolidine-2-carboxamide

• ChemBase ID: 424602
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: c1(C(=O)N2[C@H](C(=O)N)CCC2)nnn(c1)C/C=C/c1ccccc1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)c1nnn(c1)C/C=C/c1ccccc1
• InChI: InChI=1S/C17H19N5O2/c18-16(23)15-9-5-11-22(15)17(24)14-12-21(20-19-14)10-4-8-13-6-2-1-3-7-13/h1-4,6-8,12,15H,5,9-11H2,(H2,18,23)/b8-4+/t15-/m0/s1
• InChIKey: XJLLQRRSOUWBRD-LWUPOJRFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carbonyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-{1-[(2E)-3-phenylprop-2-en-1-yl]-1,2,3-triazole-4-carbonyl}pyrrolidine-2-carboxamide
• Synonyms: 1-({1-[(2E)-3-phenyl-2-propen-1-yl]-1H-1,2,3-triazol-4-yl}carbonyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2930565
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.327256
• LogD (pH = 7.4): 1.3272561
• Log P: 1.327256
• Molar Refractivity: 101.9425 cm^3
• Polarizability: 33.762222 Å^3
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.5
• LOG S: -3.13
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 5