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

• ChemBase ID: 789740
• Molecular Formular: C24H28N4O
• Molecular Mass: 388.50532
• Monoisotopic Mass: 388.22631154
• SMILES: C1(C(=O)N(Cc2n[nH]cc2)C)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)C1(Cc2c(C1)cccc2)N(CCc1ccccc1)C)Cc1n[nH]cc1
• InChI: InChI=1S/C24H28N4O/c1-27(18-22-12-14-25-26-22)23(29)24(16-20-10-6-7-11-21(20)17-24)28(2)15-13-19-8-4-3-5-9-19/h3-12,14H,13,15-18H2,1-2H3,(H,25,26)
• InChIKey: KNVJIJHVVFSCQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.93
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 1
• Log P: 3.39

JChem

• Molar Refractivity: 117.2209 cm^3
• Polarizability: 44.841377 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.185521
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9378357
• LogD (pH = 7.4): 2.6966772
• Log P: 3.7727628