1-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-3-[1-(pentan-3-yl)-1H-pyrazol-5-yl]urea

• ChemBase ID: 821337
• Molecular Formular: C20H31N5O2
• Molecular Mass: 373.49244
• Monoisotopic Mass: 373.24777526
• SMILES: c1(n(ncc1)C(CC)CC)NC(=O)NCC1CN(Cc2occc2)CCC1
• Canonical SMILES: CCC(n1nccc1NC(=O)NCC1CCCN(C1)Cc1ccco1)CC
• InChI: InChI=1S/C20H31N5O2/c1-3-17(4-2)25-19(9-10-22-25)23-20(26)21-13-16-7-5-11-24(14-16)15-18-8-6-12-27-18/h6,8-10,12,16-17H,3-5,7,11,13-15H2,1-2H3,(H2,21,23,26)
• InChIKey: MCNFHNHWJCFDHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-3-[1-(pentan-3-yl)-1H-pyrazol-5-yl]urea
• IUPAC Traditional name: 1-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-3-[2-(pentan-3-yl)pyrazol-3-yl]urea
• Synonyms: N-[1-(1-ethylpropyl)-1H-pyrazol-5-yl]-N'-{[1-(2-furylmethyl)piperidin-3-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.313944
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.0045528715
• LogD (pH = 7.4): 1.7743598
• Log P: 2.7503488
• Molar Refractivity: 118.0403 cm^3
• Polarizability: 40.590984 Å^3
• Polar Surface Area: 75.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.09
• LOG S: -4.56
• Polar Surface Area: 75.33 Å^2
• Rotatable Bonds: 8