4-[(1S)-1-phenylpropyl]-3-(pyridin-3-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 845860
• Molecular Formular: C17H18N4O
• Molecular Mass: 294.35102
• Monoisotopic Mass: 294.14806122
• SMILES: n1(c(n[nH]c1=O)Cc1cnccc1)[C@H](c1ccccc1)CC
• Canonical SMILES: CC[C@H](n1c(n[nH]c1=O)Cc1cccnc1)c1ccccc1
• InChI: InChI=1S/C17H18N4O/c1-2-15(14-8-4-3-5-9-14)21-16(19-20-17(21)22)11-13-7-6-10-18-12-13/h3-10,12,15H,2,11H2,1H3,(H,20,22)/t15-/m0/s1
• InChIKey: OBUNVNLYIXWQSN-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S)-1-phenylpropyl]-3-(pyridin-3-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-[(1S)-1-phenylpropyl]-5-(pyridin-3-ylmethyl)-2H-1,2,4-triazol-3-one
• Synonyms: 4-[(1S)-1-phenylpropyl]-5-(pyridin-3-ylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.104614
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9277601
• LogD (pH = 7.4): 2.9430537
• Log P: 2.9440556
• Molar Refractivity: 84.1827 cm^3
• Polarizability: 32.409172 Å^3
• Polar Surface Area: 57.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.73
• LOG S: -2.38
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 5