4-(morpholine-4-sulfonyl)-2-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]phenol

• ChemBase ID: 322806
• Molecular Formular: C20H22N4O4S
• Molecular Mass: 414.47808
• Monoisotopic Mass: 414.1361762
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(c2nc(n[nH]2)CCc2ccccc2)c(cc1)O
• Canonical SMILES: Oc1ccc(cc1c1[nH]nc(n1)CCc1ccccc1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C20H22N4O4S/c25-18-8-7-16(29(26,27)24-10-12-28-13-11-24)14-17(18)20-21-19(22-23-20)9-6-15-4-2-1-3-5-15/h1-5,7-8,14,25H,6,9-13H2,(H,21,22,23)
• InChIKey: BCBLGASZLUVTSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(morpholine-4-sulfonyl)-2-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]phenol
• IUPAC Traditional name: 4-(morpholine-4-sulfonyl)-2-[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]phenol
• Synonyms: 4-(morpholin-4-ylsulfonyl)-2-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.24134
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.9890053
• LogD (pH = 7.4): 2.6077068
• Log P: 2.9967785
• Molar Refractivity: 120.9751 cm^3
• Polarizability: 42.878403 Å^3
• Polar Surface Area: 108.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.89
• LOG S: -4.96
• Polar Surface Area: 108.41 Å^2
• Rotatable Bonds: 5