1-({1-cyclohexyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-yl}methyl)pyrrolidin-2-one

• ChemBase ID: 633683
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(nc(n(n1)C1CCCCC1)CN1C(=O)CCC1)C(c1ccccc1)O
• Canonical SMILES: O=C1CCCN1Cc1nc(nn1C1CCCCC1)C(c1ccccc1)O
• InChI: InChI=1S/C20H26N4O2/c25-18-12-7-13-23(18)14-17-21-20(19(26)15-8-3-1-4-9-15)22-24(17)16-10-5-2-6-11-16/h1,3-4,8-9,16,19,26H,2,5-7,10-14H2
• InChIKey: PTWNRDSQZJEELP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({1-cyclohexyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-yl}methyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-({2-cyclohexyl-5-[hydroxy(phenyl)methyl]-1,2,4-triazol-3-yl}methyl)pyrrolidin-2-one
• Synonyms: 1-({1-cyclohexyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-yl}methyl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.376268
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.572252
• LogD (pH = 7.4): 2.5722506
• Log P: 2.5722554
• Molar Refractivity: 110.8704 cm^3
• Polarizability: 38.23163 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.39
• LOG S: -3.83
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5