1-ethyl-N-methyl-3-(2-methylpropyl)-N-(quinolin-5-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 770149
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CCn1nc(cc1C(=O)N(Cc1cccc2c1cccn2)C)CC(C)C
• InChI: InChI=1S/C21H26N4O/c1-5-25-20(13-17(23-25)12-15(2)3)21(26)24(4)14-16-8-6-10-19-18(16)9-7-11-22-19/h6-11,13,15H,5,12,14H2,1-4H3
• InChIKey: BXOZJCCHBBQEMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-methyl-3-(2-methylpropyl)-N-(quinolin-5-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 2-ethyl-N-methyl-5-(2-methylpropyl)-N-(quinolin-5-ylmethyl)pyrazole-3-carboxamide
• Synonyms: 1-ethyl-3-isobutyl-N-methyl-N-(5-quinolinylmethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4033663
• LogD (pH = 7.4): 3.4212952
• Log P: 3.4215288
• Molar Refractivity: 115.3612 cm^3
• Polarizability: 40.77219 Å^3
• Polar Surface Area: 51.02 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 0
• Log P: 2.23
• LOG S: -3.66
• Polar Surface Area: 51.02 Å^2