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

• ChemBase ID: 678237
• Molecular Formular: C18H20N6O
• Molecular Mass: 336.391
• Monoisotopic Mass: 336.16985929
• SMILES: n1(c(n[nH]c1=O)C1CCN(c2ncccn2)CC1)Cc1ccccc1
• Canonical SMILES: O=c1[nH]nc(n1Cc1ccccc1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H20N6O/c25-18-22-21-16(24(18)13-14-5-2-1-3-6-14)15-7-11-23(12-8-15)17-19-9-4-10-20-17/h1-6,9-10,15H,7-8,11-13H2,(H,22,25)
• InChIKey: PCMNVEXJVCYDEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.499121
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5190578
• LogD (pH = 7.4): 2.5209644
• Log P: 2.5213125
• Molar Refractivity: 95.51 cm^3
• Polarizability: 35.62522 Å^3
• Polar Surface Area: 73.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.34
• LOG S: -2.8
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4