3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-methylurea

• ChemBase ID: 443034
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: c1(n[nH]c2c1CCC2)CN(C(=O)Nc1cc2N(C(=O)COc2cc1)CC)C
• Canonical SMILES: CCN1C(=O)COc2c1cc(cc2)NC(=O)N(Cc1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C19H23N5O3/c1-3-24-16-9-12(7-8-17(16)27-11-18(24)25)20-19(26)23(2)10-15-13-5-4-6-14(13)21-22-15/h7-9H,3-6,10-11H2,1-2H3,(H,20,26)(H,21,22)
• InChIKey: WPRDGZDKGRAVSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-methylurea
• IUPAC Traditional name: 3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-(4-ethyl-3-oxo-2H-1,4-benzoxazin-6-yl)-3-methylurea
• Synonyms: N'-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.665642
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2088017
• LogD (pH = 7.4): 1.2089115
• Log P: 1.2089131
• Molar Refractivity: 102.7132 cm^3
• Polarizability: 37.777313 Å^3
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.79
• LOG S: -3.42
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 4