2-[methyl(2-phenylethyl)amino]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase ID: 855826
• Molecular Formular: C24H28N4O
• Molecular Mass: 388.50532
• Monoisotopic Mass: 388.22631154
• SMILES: C1(C(=O)NCc2n[nH]c(c2)C)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NCc1n[nH]c(c1)C)CCc1ccccc1
• InChI: InChI=1S/C24H28N4O/c1-18-14-22(27-26-18)17-25-23(29)24(15-20-10-6-7-11-21(20)16-24)28(2)13-12-19-8-4-3-5-9-19/h3-11,14H,12-13,15-17H2,1-2H3,(H,25,29)(H,26,27)
• InChIKey: YTBHFGAUSZSRCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(2-phenylethyl)amino]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC Traditional name: 2-[methyl(2-phenylethyl)amino]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3-dihydroindene-2-carboxamide
• Synonyms: 2-[methyl(2-phenylethyl)amino]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-indanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.627609
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9532505
• LogD (pH = 7.4): 2.717969
• Log P: 3.748648
• Molar Refractivity: 117.4739 cm^3
• Polarizability: 44.760693 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.56
• LOG S: -5.07
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 7