4-{1-benzyl-5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl}benzamide

• ChemBase ID: 339913
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: n1c(n(nc1c1ccc(C(=O)N)cc1)Cc1ccccc1)[C@H]1NC[C@@H](C1)O
• Canonical SMILES: O[C@H]1CN[C@@H](C1)c1nc(nn1Cc1ccccc1)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C20H21N5O2/c21-18(27)14-6-8-15(9-7-14)19-23-20(17-10-16(26)11-22-17)25(24-19)12-13-4-2-1-3-5-13/h1-9,16-17,22,26H,10-12H2,(H2,21,27)/t16-,17+/m1/s1
• InChIKey: UUPFWHTYVMJYDU-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-benzyl-5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl}benzamide
• IUPAC Traditional name: 4-{1-benzyl-5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1,2,4-triazol-3-yl}benzamide
• Synonyms: 4-{1-benzyl-5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.858158
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.9528081
• LogD (pH = 7.4): 0.8009502
• Log P: 1.6654272
• Molar Refractivity: 124.4168 cm^3
• Polarizability: 39.49473 Å^3
• Polar Surface Area: 106.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.06
• LOG S: -2.75
• Polar Surface Area: 106.06 Å^2
• Rotatable Bonds: 5