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

• ChemBase ID: 778912
• Molecular Formular: C24H28N4O
• Molecular Mass: 388.50532
• Monoisotopic Mass: 388.22631154
• SMILES: C1(Cc2c(C1)cccc2)(C(=O)NCCn1nccc1)N(CCc1ccccc1)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NCCn1cccn1)CCc1ccccc1
• InChI: InChI=1S/C24H28N4O/c1-27(16-12-20-8-3-2-4-9-20)24(18-21-10-5-6-11-22(21)19-24)23(29)25-14-17-28-15-7-13-26-28/h2-11,13,15H,12,14,16-19H2,1H3,(H,25,29)
• InChIKey: SMPLWNKMESYGSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417897
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8727835
• LogD (pH = 7.4): 2.6374226
• Log P: 3.6685386
• Molar Refractivity: 127.5388 cm^3
• Polarizability: 44.843674 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.42
• LOG S: -4.95
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8