3-{1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(2-methylphenyl)urea

• ChemBase ID: 474036
• Molecular Formular: C25H29N5O2
• Molecular Mass: 431.53006
• Monoisotopic Mass: 431.23212519
• SMILES: c1(n(ncc1)C1CCN(Cc2cc3c(OCC3)cc2)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1ccc2c(c1)CCO2)Nc1ccccc1C
• InChI: InChI=1S/C25H29N5O2/c1-18-4-2-3-5-22(18)27-25(31)28-24-8-12-26-30(24)21-9-13-29(14-10-21)17-19-6-7-23-20(16-19)11-15-32-23/h2-8,12,16,21H,9-11,13-15,17H2,1H3,(H2,27,28,31)
• InChIKey: PPDLPOMUFBTZPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(2-methylphenyl)urea
• IUPAC Traditional name: 3-{2-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]pyrazol-3-yl}-1-(2-methylphenyl)urea
• Synonyms: N-{1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}-N'-(2-methylphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.707655
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9964535
• LogD (pH = 7.4): 2.7621298
• Log P: 3.7827241
• Molar Refractivity: 139.0872 cm^3
• Polarizability: 47.56787 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.44
• LOG S: -6.33
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 5