N-[1-benzyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 568027
• Molecular Formular: C23H26N4O3
• Molecular Mass: 406.47754
• Monoisotopic Mass: 406.20049071
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)Cc1ccccc1)NC(=O)C1CNC(=O)CC1
• Canonical SMILES: O=C1CCC(CN1)C(=O)Nc1nn(c2c1c(ccc2)OC(C)C)Cc1ccccc1
• InChI: InChI=1S/C23H26N4O3/c1-15(2)30-19-10-6-9-18-21(19)22(25-23(29)17-11-12-20(28)24-13-17)26-27(18)14-16-7-4-3-5-8-16/h3-10,15,17H,11-14H2,1-2H3,(H,24,28)(H,25,26,29)
• InChIKey: ZQJOJSFUSWYCLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-benzyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: N-(1-benzyl-4-isopropoxyindazol-3-yl)-6-oxopiperidine-3-carboxamide
• Synonyms: N-(1-benzyl-4-isopropoxy-1H-indazol-3-yl)-6-oxopiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 3.0592341
• Log P: 3.0592935
• Molar Refractivity: 127.0099 cm^3
• Polarizability: 44.92478 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.241307
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0592904

供应商提供(Chembridge)

• Log P: 2.53
• LOG S: -4.32
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2