3-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1-(1,3-dihydro-2-benzofuran-5-yl)urea

• ChemBase ID: 755442
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(n(ncc1)CCCNC(=O)Nc1cc2c(cc1)COC2)C1CC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)COC2)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C18H22N4O2/c23-18(21-16-5-4-14-11-24-12-15(14)10-16)19-7-1-9-22-17(6-8-20-22)13-2-3-13/h4-6,8,10,13H,1-3,7,9,11-12H2,(H2,19,21,23)
• InChIKey: XYZSEAIFAYZDQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1-(1,3-dihydro-2-benzofuran-5-yl)urea
• IUPAC Traditional name: 3-[3-(5-cyclopropylpyrazol-1-yl)propyl]-1-(1,3-dihydro-2-benzofuran-5-yl)urea
• Synonyms: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-N'-(1,3-dihydro-2-benzofuran-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.456902
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6406745
• LogD (pH = 7.4): 1.6409581
• Log P: 1.640962
• Molar Refractivity: 104.817 cm^3
• Polarizability: 34.786423 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.26
• LOG S: -3.51
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 6