3-(1-cyclopentyl-1H-pyrazol-5-yl)-1-[3-(1H-imidazol-1-yl)propyl]urea

• ChemBase ID: 864647
• Molecular Formular: C15H22N6O
• Molecular Mass: 302.37478
• Monoisotopic Mass: 302.18550935
• SMILES: c1(n(ncc1)C1CCCC1)NC(=O)NCCCn1cncc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCCC1)NCCCn1cncc1
• InChI: InChI=1S/C15H22N6O/c22-15(17-7-3-10-20-11-9-16-12-20)19-14-6-8-18-21(14)13-4-1-2-5-13/h6,8-9,11-13H,1-5,7,10H2,(H2,17,19,22)
• InChIKey: WNACXHLOAVOCOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-cyclopentyl-1H-pyrazol-5-yl)-1-[3-(1H-imidazol-1-yl)propyl]urea
• IUPAC Traditional name: 3-(2-cyclopentylpyrazol-3-yl)-1-[3-(imidazol-1-yl)propyl]urea
• Synonyms: N-(1-cyclopentyl-1H-pyrazol-5-yl)-N'-[3-(1H-imidazol-1-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.31485
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4069277
• LogD (pH = 7.4): 0.8711597
• Log P: 0.9398263
• Molar Refractivity: 95.8702 cm^3
• Polarizability: 31.667223 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: 1.32
• LOG S: -2.53
• Polar Surface Area: 76.77 Å^2
• Rotatable Bonds: 6