1-(2-{[cyclohexyl(methyl)amino]methyl}phenyl)-3-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-methylurea

• ChemBase ID: 428914
• Molecular Formular: C22H33N5O
• Molecular Mass: 383.53032
• Monoisotopic Mass: 383.2685107
• SMILES: C(=O)(Nc1c(CN(C2CCCCC2)C)cccc1)N(Cc1cn(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1)CN(C(=O)Nc1ccccc1CN(C1CCCCC1)C)C
• InChI: InChI=1S/C22H33N5O/c1-4-27-16-18(14-23-27)15-26(3)22(28)24-21-13-9-8-10-19(21)17-25(2)20-11-6-5-7-12-20/h8-10,13-14,16,20H,4-7,11-12,15,17H2,1-3H3,(H,24,28)
• InChIKey: RDIKEUIENAKZRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[cyclohexyl(methyl)amino]methyl}phenyl)-3-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-methylurea
• IUPAC Traditional name: 1-(2-{[cyclohexyl(methyl)amino]methyl}phenyl)-3-[(1-ethylpyrazol-4-yl)methyl]-3-methylurea
• Synonyms: N'-(2-{[cyclohexyl(methyl)amino]methyl}phenyl)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.952342
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.26092586
• LogD (pH = 7.4): 1.7107779
• Log P: 3.5745711
• Molar Refractivity: 127.2126 cm^3
• Polarizability: 43.714424 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.03
• LOG S: -4.58
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 7