4-benzyl-1-(cyclopropylmethyl)-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 431745
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: n1(c(=O)n(nc1C1CCNCC1)CC1CC1)Cc1ccccc1
• Canonical SMILES: O=c1n(CC2CC2)nc(n1Cc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C18H24N4O/c23-18-21(12-14-4-2-1-3-5-14)17(16-8-10-19-11-9-16)20-22(18)13-15-6-7-15/h1-5,15-16,19H,6-13H2
• InChIKey: OGBRFRMMBDWNQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-1-(cyclopropylmethyl)-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-benzyl-2-(cyclopropylmethyl)-5-(piperidin-4-yl)-1,2,4-triazol-3-one
• Synonyms: 4-benzyl-2-(cyclopropylmethyl)-5-(4-piperidinyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7260193
• LogD (pH = 7.4): -0.07262077
• Log P: 2.496122
• Molar Refractivity: 89.9452 cm^3
• Polarizability: 34.83521 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 51.85 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 0.86
• LOG S: -2.21