2-[1-(3-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5-(1H-1,2,3,4-tetrazol-1-yl)phenol

• ChemBase ID: 794447
• Molecular Formular: C18H18N8O
• Molecular Mass: 362.38852
• Monoisotopic Mass: 362.16035724
• SMILES: c1(n(nc(n1)C(C)C)c1c(cncc1)C)c1c(cc(n2nnnc2)cc1)O
• Canonical SMILES: Oc1cc(ccc1c1nc(nn1c1ccncc1C)C(C)C)n1cnnn1
• InChI: InChI=1S/C18H18N8O/c1-11(2)17-21-18(26(22-17)15-6-7-19-9-12(15)3)14-5-4-13(8-16(14)27)25-10-20-23-24-25/h4-11,27H,1-3H3
• InChIKey: SNVQRRFEFHSKIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5-(1H-1,2,3,4-tetrazol-1-yl)phenol
• IUPAC Traditional name: 2-[5-isopropyl-2-(3-methylpyridin-4-yl)-1,2,4-triazol-3-yl]-5-(1,2,3,4-tetrazol-1-yl)phenol
• Synonyms: 2-[3-isopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-5-(1H-tetrazol-1-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.79334
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.0340643
• LogD (pH = 7.4): 2.5804331
• Log P: 2.7836044
• Molar Refractivity: 114.3213 cm^3
• Polarizability: 39.03564 Å^3
• Polar Surface Area: 107.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.85
• LOG S: -3.69
• Polar Surface Area: 107.43 Å^2
• Rotatable Bonds: 4