N-[2-(4-{[cyclohexyl(methyl)amino]methyl}phenoxy)propyl]-2-(1H-pyrazol-1-yl)acetamide

• ChemBase ID: 521427
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: n1(nccc1)CC(=O)NCC(Oc1ccc(CN(C2CCCCC2)C)cc1)C
• Canonical SMILES: O=C(Cn1cccn1)NCC(Oc1ccc(cc1)CN(C1CCCCC1)C)C
• InChI: InChI=1S/C22H32N4O2/c1-18(15-23-22(27)17-26-14-6-13-24-26)28-21-11-9-19(10-12-21)16-25(2)20-7-4-3-5-8-20/h6,9-14,18,20H,3-5,7-8,15-17H2,1-2H3,(H,23,27)
• InChIKey: YHVQLXAPSDUYGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-{[cyclohexyl(methyl)amino]methyl}phenoxy)propyl]-2-(1H-pyrazol-1-yl)acetamide
• IUPAC Traditional name: N-[2-(4-{[cyclohexyl(methyl)amino]methyl}phenoxy)propyl]-2-(pyrazol-1-yl)acetamide
• Synonyms: N-[2-(4-{[cyclohexyl(methyl)amino]methyl}phenoxy)propyl]-2-(1H-pyrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8574705
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.34696248
• LogD (pH = 7.4): 0.6817509
• Log P: 3.0971146
• Molar Refractivity: 122.2928 cm^3
• Polarizability: 43.34912 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.85
• LOG S: -3.62
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 9