2-(2H-indazol-2-yl)-1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 614070
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: n1(nc2c(c1)cccc2)CC(=O)N1CC(C(=O)c2n(ccn2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1nccn1C)Cn1cc2c(n1)cccc2
• InChI: InChI=1S/C19H21N5O2/c1-22-10-8-20-19(22)18(26)15-6-4-9-23(11-15)17(25)13-24-12-14-5-2-3-7-16(14)21-24/h2-3,5,7-8,10,12,15H,4,6,9,11,13H2,1H3
• InChIKey: CSELBFDDPVRRTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-indazol-2-yl)-1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(indazol-2-yl)-1-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]ethanone
• Synonyms: [1-(2H-indazol-2-ylacetyl)-3-piperidinyl](1-methyl-1H-imidazol-2-yl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.693486
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3446276
• LogD (pH = 7.4): 1.3606253
• Log P: 1.3608339
• Molar Refractivity: 108.1135 cm^3
• Polarizability: 38.08935 Å^3
• Polar Surface Area: 73.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.44
• LOG S: -2.99
• Polar Surface Area: 73.02 Å^2
• Rotatable Bonds: 4