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

• ChemBase ID: 587803
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: C(=O)([C@H]1N(CCn2cnnc2)CCC1)Nc1ccc(c2cc(OC)ccc2)cc1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)[C@@H]1CCCN1CCn1cnnc1
• InChI: InChI=1S/C22H25N5O2/c1-29-20-5-2-4-18(14-20)17-7-9-19(10-8-17)25-22(28)21-6-3-11-27(21)13-12-26-15-23-24-16-26/h2,4-5,7-10,14-16,21H,3,6,11-13H2,1H3,(H,25,28)/t21-/m0/s1
• InChIKey: HPCMMHBAYPAUDC-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.309909
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.29609415
• LogD (pH = 7.4): 1.872938
• Log P: 2.1562378
• Molar Refractivity: 115.3924 cm^3
• Polarizability: 44.127342 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.78
• LOG S: -3.57
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7