3-[(3-{4-[1-(propan-2-yl)-1H-pyrazol-4-yl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)methyl]phenol

• ChemBase ID: 731057
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: n1n(cc(c2cn(nc2)C(C)C)n1)C1CN(Cc2cc(O)ccc2)CCC1
• Canonical SMILES: Oc1cccc(c1)CN1CCCC(C1)n1nnc(c1)c1cnn(c1)C(C)C
• InChI: InChI=1S/C20H26N6O/c1-15(2)25-12-17(10-21-25)20-14-26(23-22-20)18-6-4-8-24(13-18)11-16-5-3-7-19(27)9-16/h3,5,7,9-10,12,14-15,18,27H,4,6,8,11,13H2,1-2H3
• InChIKey: XCAOQKKEUDVINM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-{4-[1-(propan-2-yl)-1H-pyrazol-4-yl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)methyl]phenol
• IUPAC Traditional name: 3-({3-[4-(1-isopropylpyrazol-4-yl)-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)phenol
• Synonyms: 3-({3-[4-(1-isopropyl-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.455547
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.49184892
• LogD (pH = 7.4): 2.260237
• Log P: 2.9443557
• Molar Refractivity: 127.9772 cm^3
• Polarizability: 41.440746 Å^3
• Polar Surface Area: 72.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.79
• LOG S: -1.81
• Polar Surface Area: 72.0 Å^2
• Rotatable Bonds: 5