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

• ChemBase ID: 703243
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: C1(N2CCCCC2)(Cc2c(C1)cccc2)C(=O)NCCc1c([nH]nc1C)C
• Canonical SMILES: Cc1[nH]nc(c1CCNC(=O)C1(Cc2c(C1)cccc2)N1CCCCC1)C
• InChI: InChI=1S/C22H30N4O/c1-16-20(17(2)25-24-16)10-11-23-21(27)22(26-12-6-3-7-13-26)14-18-8-4-5-9-19(18)15-22/h4-5,8-9H,3,6-7,10-15H2,1-2H3,(H,23,27)(H,24,25)
• InChIKey: HCXCQCAKHFOABL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.004574
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.17551239
• LogD (pH = 7.4): 1.948137
• Log P: 2.9244392
• Molar Refractivity: 110.117 cm^3
• Polarizability: 41.787743 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.44
• LOG S: -4.81
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5