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

• ChemBase ID: 577046
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: c1(c([nH]nc1C)C)CNC(=O)Nc1ccc(OC2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCC(CC1)Oc1ccc(cc1)NC(=O)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H27N5O2/c1-13-18(14(2)23-22-13)12-20-19(25)21-15-4-6-16(7-5-15)26-17-8-10-24(3)11-9-17/h4-7,17H,8-12H2,1-3H3,(H,22,23)(H2,20,21,25)
• InChIKey: UFNXMOHJAHVSLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.111387
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.611658
• LogD (pH = 7.4): 0.12684035
• Log P: 1.3298101
• Molar Refractivity: 104.4499 cm^3
• Polarizability: 38.792416 Å^3
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.92
• LOG S: -3.45
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 5