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

• ChemBase ID: 563505
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: c1(n(cnn1)C)c1c(c(NC(=O)N2[C@H](COC)CCC2)ccc1)C
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)Nc1cccc(c1C)c1nncn1C
• InChI: InChI=1S/C17H23N5O2/c1-12-14(16-20-18-11-21(16)2)7-4-8-15(12)19-17(23)22-9-5-6-13(22)10-24-3/h4,7-8,11,13H,5-6,9-10H2,1-3H3,(H,19,23)/t13-/m0/s1
• InChIKey: YIZWKOJTTIZTSW-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.303365
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.425979
• LogD (pH = 7.4): 1.4262933
• Log P: 1.4262978
• Molar Refractivity: 105.8563 cm^3
• Polarizability: 35.25034 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.12
• LOG S: -2.56
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4