3-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-1-{3-[(pyridin-3-yl)amino]propyl}urea

• ChemBase ID: 353063
• Molecular Formular: C18H26N6O
• Molecular Mass: 342.43864
• Monoisotopic Mass: 342.21680948
• SMILES: c1(n(ncc1C)C1CCCC1)NC(=O)NCCCNc1cnccc1
• Canonical SMILES: O=C(Nc1c(C)cnn1C1CCCC1)NCCCNc1cccnc1
• InChI: InChI=1S/C18H26N6O/c1-14-12-22-24(16-7-2-3-8-16)17(14)23-18(25)21-11-5-10-20-15-6-4-9-19-13-15/h4,6,9,12-13,16,20H,2-3,5,7-8,10-11H2,1H3,(H2,21,23,25)
• InChIKey: FEGAXTAXEVFKNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-1-{3-[(pyridin-3-yl)amino]propyl}urea
• IUPAC Traditional name: 3-(2-cyclopentyl-4-methylpyrazol-3-yl)-1-[3-(pyridin-3-ylamino)propyl]urea
• Synonyms: N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-N'-[3-(pyridin-3-ylamino)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.878528
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2938981
• LogD (pH = 7.4): 1.5967577
• Log P: 1.6031474
• Molar Refractivity: 111.0968 cm^3
• Polarizability: 36.844257 Å^3
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.43
• LOG S: -2.92
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 7