N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(piperidin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase ID: 561933
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: C1(C(=O)NCc2n[nH]c3c2CCC3)(N2CCCCC2)Cc2c(C1)cccc2
• Canonical SMILES: O=C(C1(Cc2c(C1)cccc2)N1CCCCC1)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C22H28N4O/c27-21(23-15-20-18-9-6-10-19(18)24-25-20)22(26-11-4-1-5-12-26)13-16-7-2-3-8-17(16)14-22/h2-3,7-8H,1,4-6,9-15H2,(H,23,27)(H,24,25)
• InChIKey: FSBOXLGZFPUZED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(piperidin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC Traditional name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(piperidin-1-yl)-1,3-dihydroindene-2-carboxamide
• Synonyms: 2-(1-piperidinyl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-2-indanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.601087
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.63665766
• LogD (pH = 7.4): 2.4061449
• Log P: 3.1580975
• Molar Refractivity: 108.0113 cm^3
• Polarizability: 41.056767 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.83
• LOG S: -4.52
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4