N-{2-[3-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]propyl}cyclohexanecarboxamide

• ChemBase ID: 635798
• Molecular Formular: C23H34N4O2
• Molecular Mass: 398.54166
• Monoisotopic Mass: 398.26817635
• SMILES: c1(cn(nc1)C)CN(Cc1cc(OC(CNC(=O)C2CCCCC2)C)ccc1)C
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1cccc(c1)OC(CNC(=O)C1CCCCC1)C
• InChI: InChI=1S/C23H34N4O2/c1-18(13-24-23(28)21-9-5-4-6-10-21)29-22-11-7-8-19(12-22)15-26(2)16-20-14-25-27(3)17-20/h7-8,11-12,14,17-18,21H,4-6,9-10,13,15-16H2,1-3H3,(H,24,28)
• InChIKey: WIMYNRMWQBDFOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[3-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]propyl}cyclohexanecarboxamide
• IUPAC Traditional name: N-{2-[3-({methyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)phenoxy]propyl}cyclohexanecarboxamide
• Synonyms: N-{2-[3-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]propyl}cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.713971
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2717419
• LogD (pH = 7.4): 2.9794827
• Log P: 3.4612446
• Molar Refractivity: 127.5945 cm^3
• Polarizability: 45.107704 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: 2.81
• LOG S: -4.27
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 9