3-(1-benzyl-1H-pyrazol-5-yl)-1-[1-(furan-2-ylmethyl)piperidin-4-yl]urea

• ChemBase ID: 567695
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(n(ncc1)Cc1ccccc1)NC(=O)NC1CCN(Cc2occc2)CC1
• Canonical SMILES: O=C(Nc1ccnn1Cc1ccccc1)NC1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C21H25N5O2/c27-21(23-18-9-12-25(13-10-18)16-19-7-4-14-28-19)24-20-8-11-22-26(20)15-17-5-2-1-3-6-17/h1-8,11,14,18H,9-10,12-13,15-16H2,(H2,23,24,27)
• InChIKey: FFWOHRZURBRSNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzyl-1H-pyrazol-5-yl)-1-[1-(furan-2-ylmethyl)piperidin-4-yl]urea
• IUPAC Traditional name: 3-(2-benzylpyrazol-3-yl)-1-[1-(furan-2-ylmethyl)piperidin-4-yl]urea
• Synonyms: N-(1-benzyl-1H-pyrazol-5-yl)-N'-[1-(2-furylmethyl)piperidin-4-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.290693
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.26167718
• LogD (pH = 7.4): 1.4957981
• Log P: 2.1542368
• Molar Refractivity: 119.7183 cm^3
• Polarizability: 40.971783 Å^3
• Polar Surface Area: 75.33 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: 2.53
• LOG S: -4.13
• Polar Surface Area: 75.33 Å^2
• Rotatable Bonds: 6