1-{5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)ethyl]-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl}butan-2-ol

• ChemBase ID: 748012
• Molecular Formular: C18H24N6O
• Molecular Mass: 340.42276
• Monoisotopic Mass: 340.20115942
• SMILES: n1c(nn(c1CCc1n[nH]c(c1C)C)CC(O)CC)c1ccncc1
• Canonical SMILES: CCC(Cn1nc(nc1CCc1n[nH]c(c1C)C)c1ccncc1)O
• InChI: InChI=1S/C18H24N6O/c1-4-15(25)11-24-17(6-5-16-12(2)13(3)21-22-16)20-18(23-24)14-7-9-19-10-8-14/h7-10,15,25H,4-6,11H2,1-3H3,(H,21,22)
• InChIKey: LZEKJPFIHIUDRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.719823
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3302605
• LogD (pH = 7.4): 2.3339236
• Log P: 2.3339703
• Molar Refractivity: 119.8429 cm^3
• Polarizability: 36.991142 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.03
• LOG S: -3.42
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 7