1-methyl-5-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]-1H-pyrrole-3-carbonitrile

• ChemBase ID: 424851
• Molecular Formular: C13H15N5O
• Molecular Mass: 257.2911
• Monoisotopic Mass: 257.12766013
• SMILES: c1(nc(n[nH]1)C1CCOCC1)c1n(cc(c1)C#N)C
• Canonical SMILES: N#Cc1cn(c(c1)c1[nH]nc(n1)C1CCOCC1)C
• InChI: InChI=1S/C13H15N5O/c1-18-8-9(7-14)6-11(18)13-15-12(16-17-13)10-2-4-19-5-3-10/h6,8,10H,2-5H2,1H3,(H,15,16,17)
• InChIKey: UOJMXBOLDMYCOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 1-methyl-5-[5-(oxan-4-yl)-2H-1,2,4-triazol-3-yl]pyrrole-3-carbonitrile
• Synonyms: 1-methyl-5-[3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]-1H-pyrrole-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5161085
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4898119
• LogD (pH = 7.4): 1.2562962
• Log P: 1.493893
• Molar Refractivity: 82.6508 cm^3
• Polarizability: 26.922712 Å^3
• Polar Surface Area: 79.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.12
• LOG S: -2.75
• Polar Surface Area: 79.52 Å^2
• Rotatable Bonds: 2