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

• ChemBase ID: 504221
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: n1n(cc(n1)c1ccc(cc1)OC)[C@H]1C[C@H](NC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)c1ccc(cc1)OC
• InChI: InChI=1S/C16H21N5O2/c1-3-17-16(22)14-8-12(9-18-14)21-10-15(19-20-21)11-4-6-13(23-2)7-5-11/h4-7,10,12,14,18H,3,8-9H2,1-2H3,(H,17,22)/t12-,14-/m0/s1
• InChIKey: BBDAOYZNHATDIJ-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2809725
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1486845
• LogD (pH = 7.4): -0.77695024
• Log P: 0.9429139
• Molar Refractivity: 97.1342 cm^3
• Polarizability: 34.622734 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.13
• LOG S: -2.92
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 5