1-(2-methylphenyl)-3-[1-(1-propanoylpiperidin-4-yl)-1H-pyrazol-5-yl]urea

• ChemBase ID: 480436
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: c1(n(ncc1)C1CCN(C(=O)CC)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: CCC(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C19H25N5O2/c1-3-18(25)23-12-9-15(10-13-23)24-17(8-11-20-24)22-19(26)21-16-7-5-4-6-14(16)2/h4-8,11,15H,3,9-10,12-13H2,1-2H3,(H2,21,22,26)
• InChIKey: IFDPNVVQKOFVHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylphenyl)-3-[1-(1-propanoylpiperidin-4-yl)-1H-pyrazol-5-yl]urea
• IUPAC Traditional name: 1-(2-methylphenyl)-3-[2-(1-propanoylpiperidin-4-yl)pyrazol-3-yl]urea
• Synonyms: N-(2-methylphenyl)-N'-[1-(1-propionyl-4-piperidinyl)-1H-pyrazol-5-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.707451
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1034036
• LogD (pH = 7.4): 2.103443
• Log P: 2.103464
• Molar Refractivity: 113.5999 cm^3
• Polarizability: 37.881886 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.73
• LOG S: -5.31
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 3