1-[3-(azepan-1-yl)propyl]-3-(1-benzyl-1H-pyrazol-5-yl)-1-methylurea

• ChemBase ID: 532097
• Molecular Formular: C21H31N5O
• Molecular Mass: 369.50374
• Monoisotopic Mass: 369.25286064
• SMILES: c1(NC(=O)N(CCCN2CCCCCC2)C)n(ncc1)Cc1ccccc1
• Canonical SMILES: O=C(N(CCCN1CCCCCC1)C)Nc1ccnn1Cc1ccccc1
• InChI: InChI=1S/C21H31N5O/c1-24(14-9-17-25-15-7-2-3-8-16-25)21(27)23-20-12-13-22-26(20)18-19-10-5-4-6-11-19/h4-6,10-13H,2-3,7-9,14-18H2,1H3,(H,23,27)
• InChIKey: LZHYPWJOTGBFOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(azepan-1-yl)propyl]-3-(1-benzyl-1H-pyrazol-5-yl)-1-methylurea
• IUPAC Traditional name: 1-[3-(azepan-1-yl)propyl]-3-(2-benzylpyrazol-3-yl)-1-methylurea
• Synonyms: N-(3-azepan-1-ylpropyl)-N'-(1-benzyl-1H-pyrazol-5-yl)-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.22218
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.46810964
• LogD (pH = 7.4): 0.7384871
• Log P: 2.939926
• Molar Refractivity: 121.7879 cm^3
• Polarizability: 41.880413 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.41
• LOG S: -4.81
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 7