1-{2-[methyl(phenyl)amino]propyl}-3-[1-(2-methylpropyl)-1H-pyrazol-5-yl]urea

• ChemBase ID: 525430
• Molecular Formular: C18H27N5O
• Molecular Mass: 329.43988
• Monoisotopic Mass: 329.22156051
• SMILES: c1(n(ncc1)CC(C)C)NC(=O)NCC(N(c1ccccc1)C)C
• Canonical SMILES: CC(Cn1nccc1NC(=O)NCC(N(c1ccccc1)C)C)C
• InChI: InChI=1S/C18H27N5O/c1-14(2)13-23-17(10-11-20-23)21-18(24)19-12-15(3)22(4)16-8-6-5-7-9-16/h5-11,14-15H,12-13H2,1-4H3,(H2,19,21,24)
• InChIKey: ZXAPZIFENWGQCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[methyl(phenyl)amino]propyl}-3-[1-(2-methylpropyl)-1H-pyrazol-5-yl]urea
• IUPAC Traditional name: 1-{2-[methyl(phenyl)amino]propyl}-3-[2-(2-methylpropyl)pyrazol-3-yl]urea
• Synonyms: N-(1-isobutyl-1H-pyrazol-5-yl)-N'-{2-[methyl(phenyl)amino]propyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.332309
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1454434
• LogD (pH = 7.4): 3.1883056
• Log P: 3.1888807
• Molar Refractivity: 109.3317 cm^3
• Polarizability: 36.69791 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.6
• LOG S: -4.68
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 7