1-[(1-benzyl-1H-pyrazol-4-yl)methyl]-3-(1-cyclohexyl-1H-pyrazol-5-yl)urea

• ChemBase ID: 584342
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c1(n(ncc1)C1CCCCC1)NC(=O)NCc1cn(nc1)Cc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCCCC1)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C21H26N6O/c28-21(25-20-11-12-23-27(20)19-9-5-2-6-10-19)22-13-18-14-24-26(16-18)15-17-7-3-1-4-8-17/h1,3-4,7-8,11-12,14,16,19H,2,5-6,9-10,13,15H2,(H2,22,25,28)
• InChIKey: YEHAMFQDFUCVQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-benzyl-1H-pyrazol-4-yl)methyl]-3-(1-cyclohexyl-1H-pyrazol-5-yl)urea
• IUPAC Traditional name: 1-[(1-benzylpyrazol-4-yl)methyl]-3-(2-cyclohexylpyrazol-3-yl)urea
• Synonyms: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-N'-(1-cyclohexyl-1H-pyrazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.294277
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2941844
• LogD (pH = 7.4): 3.2943125
• Log P: 3.2943146
• Molar Refractivity: 131.7939 cm^3
• Polarizability: 41.14776 Å^3
• Polar Surface Area: 76.77 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: 3.13
• LOG S: -4.63
• Polar Surface Area: 76.77 Å^2
• Rotatable Bonds: 6