1-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-[3-methyl-1-(2-methylpropyl)-1H-pyrazol-5-yl]urea

• ChemBase ID: 338024
• Molecular Formular: C17H31N5O2
• Molecular Mass: 337.46034
• Monoisotopic Mass: 337.24777526
• SMILES: c1(n(nc(c1)C)CC(C)C)NC(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)Nc1cc(nn1CC(C)C)C
• InChI: InChI=1S/C17H31N5O2/c1-13(2)11-22-16(10-14(3)20-22)19-17(24)18-7-9-21-8-5-4-6-15(21)12-23/h10,13,15,23H,4-9,11-12H2,1-3H3,(H2,18,19,24)
• InChIKey: TVBGWRNVKIDAKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-[3-methyl-1-(2-methylpropyl)-1H-pyrazol-5-yl]urea
• IUPAC Traditional name: 1-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-[5-methyl-2-(2-methylpropyl)pyrazol-3-yl]urea
• Synonyms: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-N'-(1-isobutyl-3-methyl-1H-pyrazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.315943
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4286975
• LogD (pH = 7.4): 0.34571752
• Log P: 1.2325869
• Molar Refractivity: 107.1104 cm^3
• Polarizability: 36.523018 Å^3
• Polar Surface Area: 82.42 Å^2
• Rotatable Bonds: 7

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.7
• LOG S: -3.97
• Polar Surface Area: 82.42 Å^2
• Rotatable Bonds: 7