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

• ChemBase ID: 761244
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(c2c(n(n1)Cc1ccccc1)cccc2N1CCOCC1)NC(=O)CNC
• Canonical SMILES: CNCC(=O)Nc1nn(c2c1c(ccc2)N1CCOCC1)Cc1ccccc1
• InChI: InChI=1S/C21H25N5O2/c1-22-14-19(27)23-21-20-17(25-10-12-28-13-11-25)8-5-9-18(20)26(24-21)15-16-6-3-2-4-7-16/h2-9,22H,10-15H2,1H3,(H,23,24,27)
• InChIKey: HITQXJROQOSVAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.163843
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.32702404
• LogD (pH = 7.4): 1.3818574
• Log P: 2.3746188
• Molar Refractivity: 122.7156 cm^3
• Polarizability: 42.713055 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.1
• LOG S: -2.91
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 6