N-[1-benzyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-2-[(dimethylcarbamoyl)amino]acetamide

• ChemBase ID: 858877
• Molecular Formular: C22H27N5O3
• Molecular Mass: 409.48148
• Monoisotopic Mass: 409.21138975
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)Cc1ccccc1)NC(=O)CNC(=O)N(C)C
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)OC(C)C)Cc1ccccc1)CNC(=O)N(C)C
• InChI: InChI=1S/C22H27N5O3/c1-15(2)30-18-12-8-11-17-20(18)21(24-19(28)13-23-22(29)26(3)4)25-27(17)14-16-9-6-5-7-10-16/h5-12,15H,13-14H2,1-4H3,(H,23,29)(H,24,25,28)
• InChIKey: MOJIZVQSDRATBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-benzyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-2-[(dimethylcarbamoyl)amino]acetamide
• IUPAC Traditional name: N-(1-benzyl-4-isopropoxyindazol-3-yl)-2-[(dimethylcarbamoyl)amino]acetamide
• Synonyms: N~1~-(1-benzyl-4-isopropoxy-1H-indazol-3-yl)-N~2~-[(dimethylamino)carbonyl]glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.097469
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6008563
• LogD (pH = 7.4): 2.600777
• Log P: 2.6008599
• Molar Refractivity: 127.9824 cm^3
• Polarizability: 44.947475 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.69
• LOG S: -5.34
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 7