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

• ChemBase ID: 822509
• Molecular Formular: C13H17N5O
• Molecular Mass: 259.30698
• Monoisotopic Mass: 259.14331019
• SMILES: c1(n(nc(n1)C)CC(O)CC)c1n(cc(c1)C#N)C
• Canonical SMILES: CCC(Cn1nc(nc1c1cc(cn1C)C#N)C)O
• InChI: InChI=1S/C13H17N5O/c1-4-11(19)8-18-13(15-9(2)16-18)12-5-10(6-14)7-17(12)3/h5,7,11,19H,4,8H2,1-3H3
• InChIKey: HYDYYKVKJGZZTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.724663
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4369518
• LogD (pH = 7.4): 1.4369859
• Log P: 1.4369863
• Molar Refractivity: 94.3512 cm^3
• Polarizability: 27.495375 Å^3
• Polar Surface Area: 79.66 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: 0.33
• LOG S: -2.95
• Polar Surface Area: 79.66 Å^2
• Rotatable Bonds: 4