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

• ChemBase ID: 843232
• Molecular Formular: C17H28N6O
• Molecular Mass: 332.44382
• Monoisotopic Mass: 332.23245955
• SMILES: c1(n(c(nn1)C1CCN(CC1)CCCCO)CC)Cn1nccc1
• Canonical SMILES: OCCCCN1CCC(CC1)c1nnc(n1CC)Cn1cccn1
• InChI: InChI=1S/C17H28N6O/c1-2-23-16(14-22-10-5-8-18-22)19-20-17(23)15-6-11-21(12-7-15)9-3-4-13-24/h5,8,10,15,24H,2-4,6-7,9,11-14H2,1H3
• InChIKey: BULKMVJBYCZJSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.972566
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.9147148
• LogD (pH = 7.4): -1.2529677
• Log P: 0.19721873
• Molar Refractivity: 107.6866 cm^3
• Polarizability: 35.951057 Å^3
• Polar Surface Area: 72.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.75
• LOG S: -1.26
• Polar Surface Area: 72.0 Å^2
• Rotatable Bonds: 8