1-ethyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-6-yl}urea

• ChemBase ID: 845859
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: o1c2c(c3c1CCCC3)cccc2NC(=O)N(Cc1cn(nc1)C)CC
• Canonical SMILES: CCN(C(=O)Nc1cccc2c1oc1c2CCCC1)Cc1cnn(c1)C
• InChI: InChI=1S/C20H24N4O2/c1-3-24(13-14-11-21-23(2)12-14)20(25)22-17-9-6-8-16-15-7-4-5-10-18(15)26-19(16)17/h6,8-9,11-12H,3-5,7,10,13H2,1-2H3,(H,22,25)
• InChIKey: MIXMAFUHHMHVQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-6-yl}urea
• IUPAC Traditional name: 1-ethyl-1-[(1-methylpyrazol-4-yl)methyl]-3-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-6-yl}urea
• Synonyms: N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N'-(6,7,8,9-tetrahydrodibenzo[b,d]furan-4-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.44967
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2092943
• LogD (pH = 7.4): 3.2093375
• Log P: 3.2093751
• Molar Refractivity: 114.0105 cm^3
• Polarizability: 39.04382 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.35
• LOG S: -4.63
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 4