3-(1-cyclopentyl-1H-pyrazol-5-yl)-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-methylurea

• ChemBase ID: 522706
• Molecular Formular: C18H28N6O
• Molecular Mass: 344.45452
• Monoisotopic Mass: 344.23245955
• SMILES: c1(NC(=O)N(CCCn2nc(cc2C)C)C)n(ncc1)C1CCCC1
• Canonical SMILES: O=C(N(CCCn1nc(cc1C)C)C)Nc1ccnn1C1CCCC1
• InChI: InChI=1S/C18H28N6O/c1-14-13-15(2)23(21-14)12-6-11-22(3)18(25)20-17-9-10-19-24(17)16-7-4-5-8-16/h9-10,13,16H,4-8,11-12H2,1-3H3,(H,20,25)
• InChIKey: MCTUYYXBZCFDON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-cyclopentyl-1H-pyrazol-5-yl)-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-methylurea
• IUPAC Traditional name: 3-(2-cyclopentylpyrazol-3-yl)-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methylurea
• Synonyms: N'-(1-cyclopentyl-1H-pyrazol-5-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.230822
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8139664
• LogD (pH = 7.4): 1.8170478
• Log P: 1.8170879
• Molar Refractivity: 121.56 cm^3
• Polarizability: 37.015186 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.49
• LOG S: -3.84
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 6