3-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-1-[2-(pyridin-3-yl)ethyl]urea

• ChemBase ID: 620151
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: c1(n(nc(c1)C)C1CCCCC1)NC(=O)NCCc1cnccc1
• Canonical SMILES: O=C(Nc1cc(nn1C1CCCCC1)C)NCCc1cccnc1
• InChI: InChI=1S/C18H25N5O/c1-14-12-17(23(22-14)16-7-3-2-4-8-16)21-18(24)20-11-9-15-6-5-10-19-13-15/h5-6,10,12-13,16H,2-4,7-9,11H2,1H3,(H2,20,21,24)
• InChIKey: DJXUQMAOVQWGCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-1-[2-(pyridin-3-yl)ethyl]urea
• IUPAC Traditional name: 3-(2-cyclohexyl-5-methylpyrazol-3-yl)-1-[2-(pyridin-3-yl)ethyl]urea
• Synonyms: N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-N'-(2-pyridin-3-ylethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.303541
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.252945
• LogD (pH = 7.4): 2.343028
• Log P: 2.3443403
• Molar Refractivity: 105.4675 cm^3
• Polarizability: 35.692406 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.95
• LOG S: -2.81
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5