2-(2-{1-[2-(2H-indazol-2-yl)acetyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

• ChemBase ID: 827464
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: n1(nc2c(c1)cccc2)CC(=O)N1CC(c2n(CC(=O)N)ccn2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)Cn1cc2c(n1)cccc2
• InChI: InChI=1S/C19H22N6O2/c20-17(26)12-24-9-7-21-19(24)15-5-3-8-23(10-15)18(27)13-25-11-14-4-1-2-6-16(14)22-25/h1-2,4,6-7,9,11,15H,3,5,8,10,12-13H2,(H2,20,26)
• InChIKey: PLTAFJYAUMQQRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{1-[2-(2H-indazol-2-yl)acetyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide
• IUPAC Traditional name: 2-(2-{1-[2-(indazol-2-yl)acetyl]piperidin-3-yl}imidazol-1-yl)acetamide
• Synonyms: 2-{2-[1-(2H-indazol-2-ylacetyl)-3-piperidinyl]-1H-imidazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.632987
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.40975097
• LogD (pH = 7.4): 0.19512005
• Log P: 0.21974689
• Molar Refractivity: 110.581 cm^3
• Polarizability: 39.315742 Å^3
• Polar Surface Area: 99.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.34
• LOG S: -3.47
• Polar Surface Area: 99.04 Å^2
• Rotatable Bonds: 5