1-{4-[4-(1-hydroxyethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-2-(1H-indazol-1-yl)ethan-1-one

• ChemBase ID: 366997
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: n1nc(cn1C1CCN(C(=O)Cn2ncc3c2cccc3)CC1)C(O)C
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(O)C)Cn1ncc2c1cccc2
• InChI: InChI=1S/C18H22N6O2/c1-13(25)16-11-23(21-20-16)15-6-8-22(9-7-15)18(26)12-24-17-5-3-2-4-14(17)10-19-24/h2-5,10-11,13,15,25H,6-9,12H2,1H3
• InChIKey: GLNHBZLWYIABSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-(1-hydroxyethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-2-(1H-indazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{4-[4-(1-hydroxyethyl)-1,2,3-triazol-1-yl]piperidin-1-yl}-2-(indazol-1-yl)ethanone
• Synonyms: 1-{1-[1-(1H-indazol-1-ylacetyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.81668
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.27811754
• LogD (pH = 7.4): 0.2781293
• Log P: 0.27812964
• Molar Refractivity: 118.5583 cm^3
• Polarizability: 37.836494 Å^3
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.49
• LOG S: -2.68
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 4