2-{2-[1-(1H-indazole-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

• ChemBase ID: 516757
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CC(c2n(CC(=O)N)ccn2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C18H20N6O2/c19-15(25)11-23-9-7-20-17(23)12-4-3-8-24(10-12)18(26)16-13-5-1-2-6-14(13)21-22-16/h1-2,5-7,9,12H,3-4,8,10-11H2,(H2,19,25)(H,21,22)
• InChIKey: LYEAAOKGVFZDQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.198119
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.32441768
• LogD (pH = 7.4): 0.2797712
• Log P: 0.30507153
• Molar Refractivity: 96.4141 cm^3
• Polarizability: 37.26897 Å^3
• Polar Surface Area: 109.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.28
• LOG S: -1.99
• Polar Surface Area: 109.9 Å^2
• Rotatable Bonds: 4