3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-(pyridin-4-yl)ethyl]urea

• ChemBase ID: 513420
• Molecular Formular: C15H21N5O
• Molecular Mass: 287.36014
• Monoisotopic Mass: 287.17461032
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)NCCc1ccncc1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)NCCc1ccncc1)C
• InChI: InChI=1S/C15H21N5O/c1-4-20-12(3)14(11(2)19-20)18-15(21)17-10-7-13-5-8-16-9-6-13/h5-6,8-9H,4,7,10H2,1-3H3,(H2,17,18,21)
• InChIKey: YXTPGASSKFTULV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-(pyridin-4-yl)ethyl]urea
• IUPAC Traditional name: 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-[2-(pyridin-4-yl)ethyl]urea
• Synonyms: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N'-(2-pyridin-4-ylethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.410112
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.89516497
• LogD (pH = 7.4): 1.010363
• Log P: 1.0121481
• Molar Refractivity: 95.0983 cm^3
• Polarizability: 30.821537 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: 1.65
• LOG S: -1.41
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5