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

• ChemBase ID: 665525
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: C1(C(=O)NC(c2cn(nc2)C)C)(N2CCCCC2)Cc2c(C1)cccc2
• Canonical SMILES: Cn1ncc(c1)C(NC(=O)C1(Cc2c(C1)cccc2)N1CCCCC1)C
• InChI: InChI=1S/C21H28N4O/c1-16(19-14-22-24(2)15-19)23-20(26)21(25-10-6-3-7-11-25)12-17-8-4-5-9-18(17)13-21/h4-5,8-9,14-16H,3,6-7,10-13H2,1-2H3,(H,23,26)
• InChIKey: HTCBTEMUBRARKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.908616
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.21094102
• LogD (pH = 7.4): 1.9851091
• Log P: 2.8450975
• Molar Refractivity: 115.2556 cm^3
• Polarizability: 40.021404 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: 4
• H Donor: 1
• Log P: 2.6
• LOG S: -4.38
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4