2-(5-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-3-(oxolan-3-yl)-1H-1,2,4-triazol-1-yl)ethan-1-ol

• ChemBase ID: 695792
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: n1c(n(nc1C1COCC1)CCO)c1cc(Cn2nc(cc2C)C)ccc1
• Canonical SMILES: OCCn1nc(nc1c1cccc(c1)Cn1nc(cc1C)C)C1COCC1
• InChI: InChI=1S/C20H25N5O2/c1-14-10-15(2)25(22-14)12-16-4-3-5-17(11-16)20-21-19(18-6-9-27-13-18)23-24(20)7-8-26/h3-5,10-11,18,26H,6-9,12-13H2,1-2H3
• InChIKey: UDRCUOSQMHRFBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-3-(oxolan-3-yl)-1H-1,2,4-triazol-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(5-{3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl}-3-(oxolan-3-yl)-1,2,4-triazol-1-yl)ethanol
• Synonyms: 2-[5-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-1-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.384348
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9975178
• LogD (pH = 7.4): 2.0002916
• Log P: 2.0003269
• Molar Refractivity: 137.4067 cm^3
• Polarizability: 39.679707 Å^3
• Polar Surface Area: 77.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.46
• LOG S: -3.13
• Polar Surface Area: 77.99 Å^2
• Rotatable Bonds: 6