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

• ChemBase ID: 831395
• Molecular Formular: C19H22N6O3
• Molecular Mass: 382.41638
• Monoisotopic Mass: 382.17533859
• SMILES: n1(c(=O)c2c([nH]1)cccc2)CC(=O)N1CC(c2n(CC(=O)N)ccn2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)Cn1[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C19H22N6O3/c20-16(26)11-24-9-7-21-18(24)13-4-3-8-23(10-13)17(27)12-25-19(28)14-5-1-2-6-15(14)22-25/h1-2,5-7,9,13,22H,3-4,8,10-12H2,(H2,20,26)
• InChIKey: OCWOOONQVNRKQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.049505
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.35978365
• LogD (pH = 7.4): 0.24425195
• Log P: 0.26983336
• Molar Refractivity: 103.1971 cm^3
• Polarizability: 38.30747 Å^3
• Polar Surface Area: 113.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.61
• LOG S: -2.78
• Polar Surface Area: 119.01 Å^2
• Rotatable Bonds: 5