1-(2-methylphenyl)-3-{1-[1-(pyrimidin-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}urea

• ChemBase ID: 476273
• Molecular Formular: C20H23N7O
• Molecular Mass: 377.44292
• Monoisotopic Mass: 377.19640839
• SMILES: c1(n(ncc1)C1CCN(c2ncccn2)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C)Nc1ccnn1C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H23N7O/c1-15-5-2-3-6-17(15)24-20(28)25-18-7-12-23-27(18)16-8-13-26(14-9-16)19-21-10-4-11-22-19/h2-7,10-12,16H,8-9,13-14H2,1H3,(H2,24,25,28)
• InChIKey: FUJMIWUWWOQHQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylphenyl)-3-{1-[1-(pyrimidin-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}urea
• IUPAC Traditional name: 1-(2-methylphenyl)-3-{2-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrazol-3-yl}urea
• Synonyms: N-(2-methylphenyl)-N'-[1-(1-pyrimidin-2-ylpiperidin-4-yl)-1H-pyrazol-5-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.707451
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8201234
• LogD (pH = 7.4): 2.82238
• Log P: 2.8224297
• Molar Refractivity: 121.8106 cm^3
• Polarizability: 40.012066 Å^3
• Polar Surface Area: 87.97 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: 3.29
• LOG S: -4.76
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 4