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

• ChemBase ID: 328250
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: n1[nH]c(c(c1C)CCCNC(=O)Nc1ccc(OC2CCN(CC2)C)cc1)C
• Canonical SMILES: CN1CCC(CC1)Oc1ccc(cc1)NC(=O)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H31N5O2/c1-15-20(16(2)25-24-15)5-4-12-22-21(27)23-17-6-8-18(9-7-17)28-19-10-13-26(3)14-11-19/h6-9,19H,4-5,10-14H2,1-3H3,(H,24,25)(H2,22,23,27)
• InChIKey: PDZIYYYRQDKNHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.166327
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.8790589
• LogD (pH = 7.4): 0.8600474
• Log P: 2.06304
• Molar Refractivity: 113.8059 cm^3
• Polarizability: 42.47413 Å^3
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.77
• LOG S: -4.38
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 7