1-(2-ethoxyethyl)-3-methyl-N-[1-(pyridin-2-ylmethyl)azepan-3-yl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 604841
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)NC1CN(Cc2ncccc2)CCCC1
• Canonical SMILES: CCOCCn1nc(cc1C(=O)NC1CCCCN(C1)Cc1ccccn1)C
• InChI: InChI=1S/C21H31N5O2/c1-3-28-13-12-26-20(14-17(2)24-26)21(27)23-19-9-5-7-11-25(16-19)15-18-8-4-6-10-22-18/h4,6,8,10,14,19H,3,5,7,9,11-13,15-16H2,1-2H3,(H,23,27)
• InChIKey: VDWABDMGCQESKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethoxyethyl)-3-methyl-N-[1-(pyridin-2-ylmethyl)azepan-3-yl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 2-(2-ethoxyethyl)-5-methyl-N-[1-(pyridin-2-ylmethyl)azepan-3-yl]pyrazole-3-carboxamide
• Synonyms: 1-(2-ethoxyethyl)-3-methyl-N-[1-(pyridin-2-ylmethyl)azepan-3-yl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.514283
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.16727869
• LogD (pH = 7.4): 1.2045363
• Log P: 1.3536763
• Molar Refractivity: 120.9624 cm^3
• Polarizability: 42.101288 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.64
• LOG S: -1.26
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8