3-(2-{2-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1H-imidazol-1-yl}ethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 704434
• Molecular Formular: C17H17N7O
• Molecular Mass: 335.36318
• Monoisotopic Mass: 335.1494582
• SMILES: [nH]1c(=O)[nH]nc1CCn1c(ncc1)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: O=c1[nH]nc([nH]1)CCn1ccnc1c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C17H17N7O/c25-17-20-15(21-22-17)5-9-23-10-7-18-16(23)14-4-1-3-13(11-14)12-24-8-2-6-19-24/h1-4,6-8,10-11H,5,9,12H2,(H2,20,21,22,25)
• InChIKey: ZKBTYURUTNOALT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{2-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1H-imidazol-1-yl}ethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-(2-{2-[3-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl}ethyl)-2,4-dihydro-1,2,4-triazol-3-one
• Synonyms: 5-(2-{2-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1H-imidazol-1-yl}ethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.562541
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0417712
• LogD (pH = 7.4): 1.5862138
• Log P: 1.6340386
• Molar Refractivity: 113.833 cm^3
• Polarizability: 35.204 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.39
• LOG S: -2.62
• Polar Surface Area: 97.18 Å^2
• Rotatable Bonds: 6