5-[1-cyclohexyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 533048
• Molecular Formular: C17H18N6O
• Molecular Mass: 322.36442
• Monoisotopic Mass: 322.15420923
• SMILES: c1(nc(nn1C1CCCCC1)c1ccncc1)c1c(=O)[nH]cnc1
• Canonical SMILES: O=c1[nH]cncc1c1nc(nn1C1CCCCC1)c1ccncc1
• InChI: InChI=1S/C17H18N6O/c24-17-14(10-19-11-20-17)16-21-15(12-6-8-18-9-7-12)22-23(16)13-4-2-1-3-5-13/h6-11,13H,1-5H2,(H,19,20,24)
• InChIKey: RFTNYTCSEOGCEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-cyclohexyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-[2-cyclohexyl-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]-3H-pyrimidin-4-one
• Synonyms: 5-(1-cyclohexyl-3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.208375
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4430878
• LogD (pH = 7.4): 2.4381459
• Log P: 2.4442785
• Molar Refractivity: 111.1344 cm^3
• Polarizability: 34.282066 Å^3
• Polar Surface Area: 85.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.35
• LOG S: -2.7
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 3