1-[3-(pyridin-4-yl)-5-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-1,2,4-triazol-1-yl]butan-2-ol

• ChemBase ID: 774820
• Molecular Formular: C18H18N8O
• Molecular Mass: 362.38852
• Monoisotopic Mass: 362.16035724
• SMILES: n1c(n(nc1c1ccncc1)CC(O)CC)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: CCC(Cn1nc(nc1c1ccccc1c1[nH]nnn1)c1ccncc1)O
• InChI: InChI=1S/C18H18N8O/c1-2-13(27)11-26-18(20-16(23-26)12-7-9-19-10-8-12)15-6-4-3-5-14(15)17-21-24-25-22-17/h3-10,13,27H,2,11H2,1H3,(H,21,22,24,25)
• InChIKey: GHCOKFBTHNHFQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(pyridin-4-yl)-5-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-1,2,4-triazol-1-yl]butan-2-ol
• IUPAC Traditional name: 1-[3-(pyridin-4-yl)-5-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1,2,4-triazol-1-yl]butan-2-ol
• Synonyms: 1-{3-pyridin-4-yl-5-[2-(1H-tetrazol-5-yl)phenyl]-1H-1,2,4-triazol-1-yl}butan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1710277
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.2693412
• LogD (pH = 7.4): 0.87482166
• Log P: 2.1774256
• Molar Refractivity: 145.0886 cm^3
• Polarizability: 39.14797 Å^3
• Polar Surface Area: 118.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.88
• LOG S: -3.45
• Polar Surface Area: 118.29 Å^2
• Rotatable Bonds: 6