3-(3-hydroxypropyl)-4-[2-(propan-2-yl)phenyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 345531
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: n1(c(=O)[nH]nc1CCCO)c1c(C(C)C)cccc1
• Canonical SMILES: OCCCc1n[nH]c(=O)n1c1ccccc1C(C)C
• InChI: InChI=1S/C14H19N3O2/c1-10(2)11-6-3-4-7-12(11)17-13(8-5-9-18)15-16-14(17)19/h3-4,6-7,10,18H,5,8-9H2,1-2H3,(H,16,19)
• InChIKey: GPLHNFXOKPQPKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxypropyl)-4-[2-(propan-2-yl)phenyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-(3-hydroxypropyl)-4-(2-isopropylphenyl)-2H-1,2,4-triazol-3-one
• Synonyms: 5-(3-hydroxypropyl)-4-(2-isopropylphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.639965
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.275182
• LogD (pH = 7.4): 2.2729068
• Log P: 2.275211
• Molar Refractivity: 73.1873 cm^3
• Polarizability: 27.934464 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.29
• LOG S: -3.07
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 5