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

• ChemBase ID: 363286
• Molecular Formular: C17H18N6O
• Molecular Mass: 322.36442
• Monoisotopic Mass: 322.15420923
• SMILES: n1(c(n[nH]c1=O)C1CN(c2ncccn2)CCC1)c1ccccc1
• Canonical SMILES: O=c1[nH]nc(n1c1ccccc1)C1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C17H18N6O/c24-17-21-20-15(23(17)14-7-2-1-3-8-14)13-6-4-11-22(12-13)16-18-9-5-10-19-16/h1-3,5,7-10,13H,4,6,11-12H2,(H,21,24)
• InChIKey: LGINLDWDEJWTQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.253849
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6084185
• LogD (pH = 7.4): 2.6050959
• Log P: 2.6107051
• Molar Refractivity: 90.521 cm^3
• Polarizability: 33.77318 Å^3
• Polar Surface Area: 73.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.36
• LOG S: -2.71
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 3