N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(piperidin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase ID: 424669
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: C1(C(=O)NCc2c(n(nc2)C)C)(N2CCCCC2)Cc2c(C1)cccc2
• Canonical SMILES: O=C(C1(Cc2c(C1)cccc2)N1CCCCC1)NCc1cnn(c1C)C
• InChI: InChI=1S/C21H28N4O/c1-16-19(15-23-24(16)2)14-22-20(26)21(25-10-6-3-7-11-25)12-17-8-4-5-9-18(17)13-21/h4-5,8-9,15H,3,6-7,10-14H2,1-2H3,(H,22,26)
• InChIKey: LLJPTWRJDZYNIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(piperidin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC Traditional name: N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(piperidin-1-yl)-1,3-dihydroindene-2-carboxamide
• Synonyms: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(1-piperidinyl)-2-indanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.251945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.001332171
• LogD (pH = 7.4): 1.7728994
• Log P: 2.628084
• Molar Refractivity: 115.9865 cm^3
• Polarizability: 39.94221 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.5
• LOG S: -3.9
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4