3-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-(5-methanesulfonyl-2-methylphenyl)urea

• ChemBase ID: 527290
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: S(=O)(=O)(c1cc(NC(=O)NCc2n[nH]c3c2CCCCC3)c(cc1)C)C
• Canonical SMILES: O=C(Nc1cc(ccc1C)S(=O)(=O)C)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C18H24N4O3S/c1-12-8-9-13(26(2,24)25)10-16(12)20-18(23)19-11-17-14-6-4-3-5-7-15(14)21-22-17/h8-10H,3-7,11H2,1-2H3,(H,21,22)(H2,19,20,23)
• InChIKey: BZUCXEPXRWJEGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-(5-methanesulfonyl-2-methylphenyl)urea
• IUPAC Traditional name: 3-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-(5-methanesulfonyl-2-methylphenyl)urea
• Synonyms: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N'-[2-methyl-5-(methylsulfonyl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1400385
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2257493
• LogD (pH = 7.4): 2.22586
• Log P: 2.2258623
• Molar Refractivity: 103.4317 cm^3
• Polarizability: 38.84285 Å^3
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.74
• LOG S: -3.43
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 4