3-ethyl-1-[3-(furan-2-yl)phenyl]-3-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}urea

• ChemBase ID: 701118
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: n1(ncc(c1)CN(C(=O)Nc1cc(c2occc2)ccc1)CC)C(C)C
• Canonical SMILES: CCN(C(=O)Nc1cccc(c1)c1ccco1)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C20H24N4O2/c1-4-23(13-16-12-21-24(14-16)15(2)3)20(25)22-18-8-5-7-17(11-18)19-9-6-10-26-19/h5-12,14-15H,4,13H2,1-3H3,(H,22,25)
• InChIKey: QHHVMSMXKXBSOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-[3-(furan-2-yl)phenyl]-3-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}urea
• IUPAC Traditional name: 3-ethyl-1-[3-(furan-2-yl)phenyl]-3-[(1-isopropylpyrazol-4-yl)methyl]urea
• Synonyms: N-ethyl-N'-[3-(2-furyl)phenyl]-N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.153345
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3146887
• LogD (pH = 7.4): 3.3147573
• Log P: 3.3147588
• Molar Refractivity: 114.3502 cm^3
• Polarizability: 39.685886 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.16
• LOG S: -4.47
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 6