N-[1-benzyl-6-(propan-2-yloxy)-1H-indazol-3-yl]-1-methylpyrrolidine-3-carboxamide

• ChemBase ID: 319983
• Molecular Formular: C23H28N4O2
• Molecular Mass: 392.49402
• Monoisotopic Mass: 392.22122616
• SMILES: c1(nn(c2c1ccc(c2)OC(C)C)Cc1ccccc1)NC(=O)C1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)C(=O)Nc1nn(c2c1ccc(c2)OC(C)C)Cc1ccccc1
• InChI: InChI=1S/C23H28N4O2/c1-16(2)29-19-9-10-20-21(13-19)27(14-17-7-5-4-6-8-17)25-22(20)24-23(28)18-11-12-26(3)15-18/h4-10,13,16,18H,11-12,14-15H2,1-3H3,(H,24,25,28)
• InChIKey: ARWYQFNDASCYFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-benzyl-6-(propan-2-yloxy)-1H-indazol-3-yl]-1-methylpyrrolidine-3-carboxamide
• IUPAC Traditional name: N-(1-benzyl-6-isopropoxyindazol-3-yl)-1-methylpyrrolidine-3-carboxamide
• Synonyms: N-(1-benzyl-6-isopropoxy-1H-indazol-3-yl)-1-methylpyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.357049
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.55846876
• LogD (pH = 7.4): 2.1207614
• Log P: 3.790301
• Molar Refractivity: 127.6801 cm^3
• Polarizability: 45.258747 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.74
• LOG S: -5.25
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6