N-[1-benzyl-4-(morpholin-4-yl)-1H-indazol-3-yl]-2-(1H-imidazol-1-yl)acetamide

• ChemBase ID: 364716
• Molecular Formular: C23H24N6O2
• Molecular Mass: 416.47566
• Monoisotopic Mass: 416.19607404
• SMILES: c1(c2c(n(n1)Cc1ccccc1)cccc2N1CCOCC1)NC(=O)Cn1cncc1
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)N1CCOCC1)Cc1ccccc1)Cn1cncc1
• InChI: InChI=1S/C23H24N6O2/c30-21(16-27-10-9-24-17-27)25-23-22-19(28-11-13-31-14-12-28)7-4-8-20(22)29(26-23)15-18-5-2-1-3-6-18/h1-10,17H,11-16H2,(H,25,26,30)
• InChIKey: YJCKMQBORRIRHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-benzyl-4-(morpholin-4-yl)-1H-indazol-3-yl]-2-(1H-imidazol-1-yl)acetamide
• IUPAC Traditional name: N-[1-benzyl-4-(morpholin-4-yl)indazol-3-yl]-2-(imidazol-1-yl)acetamide
• Synonyms: N-(1-benzyl-4-morpholin-4-yl-1H-indazol-3-yl)-2-(1H-imidazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Polarizability: 45.747715 Å^3
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.107334
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1221323
• LogD (pH = 7.4): 2.5864954
• Log P: 2.6459491
• Molar Refractivity: 131.9317 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 2.03
• LOG S: -3.97