N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide

• ChemBase ID: 675173
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: n1(c(nnc1)CCC(=O)N[C@H]([C@@H](c1ccccc1)O)c1ccccc1)C
• Canonical SMILES: O=C(N[C@H]([C@@H](c1ccccc1)O)c1ccccc1)CCc1nncn1C
• InChI: InChI=1S/C20H22N4O2/c1-24-14-21-23-17(24)12-13-18(25)22-19(15-8-4-2-5-9-15)20(26)16-10-6-3-7-11-16/h2-11,14,19-20,26H,12-13H2,1H3,(H,22,25)/t19-,20+/m0/s1
• InChIKey: QXKOVWWAQOXIPO-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide
• IUPAC Traditional name: N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide
• Synonyms: N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.996715
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3608656
• LogD (pH = 7.4): 1.3610363
• Log P: 1.3610395
• Molar Refractivity: 101.0365 cm^3
• Polarizability: 38.238388 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.54
• LOG S: -3.07
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 7