3-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1-{2-[(1-methylpiperidin-4-yl)oxy]phenyl}urea

• ChemBase ID: 553792
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: n1(nc(cc1C)C)CC(NC(=O)Nc1c(OC2CCN(CC2)C)cccc1)C
• Canonical SMILES: CN1CCC(CC1)Oc1ccccc1NC(=O)NC(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C21H31N5O2/c1-15-13-17(3)26(24-15)14-16(2)22-21(27)23-19-7-5-6-8-20(19)28-18-9-11-25(4)12-10-18/h5-8,13,16,18H,9-12,14H2,1-4H3,(H2,22,23,27)
• InChIKey: LFNFILHMSIDOBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1-{2-[(1-methylpiperidin-4-yl)oxy]phenyl}urea
• IUPAC Traditional name: 3-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-1-{2-[(1-methylpiperidin-4-yl)oxy]phenyl}urea
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-N'-{2-[(1-methylpiperidin-4-yl)oxy]phenyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.9660635
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9493252
• LogD (pH = 7.4): 0.8008358
• Log P: 1.947309
• Molar Refractivity: 123.5611 cm^3
• Polarizability: 42.47749 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.91
• LOG S: -4.5
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 6