5-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-3-(oxolan-3-yl)-1-phenyl-1H-1,2,4-triazole

• ChemBase ID: 475147
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: c1(C2(CC2)Cn2cncc2)nc(nn1c1ccccc1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1nn(c(n1)C1(CC1)Cn1cncc1)c1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-2-4-16(5-3-1)24-18(21-17(22-24)15-6-11-25-12-15)19(7-8-19)13-23-10-9-20-14-23/h1-5,9-10,14-15H,6-8,11-13H2
• InChIKey: XLNCZMKVQIKMSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-3-(oxolan-3-yl)-1-phenyl-1H-1,2,4-triazole
• IUPAC Traditional name: 5-[1-(imidazol-1-ylmethyl)cyclopropyl]-3-(oxolan-3-yl)-1-phenyl-1,2,4-triazole
• Synonyms: 5-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-1-phenyl-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0062017
• LogD (pH = 7.4): 2.5806623
• Log P: 2.6556306
• Molar Refractivity: 95.9777 cm^3
• Polarizability: 36.655552 Å^3
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.49
• LOG S: -2.92
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 5