3-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}urea

• ChemBase ID: 683606
• Molecular Formular: C15H19N7O
• Molecular Mass: 313.35766
• Monoisotopic Mass: 313.16510826
• SMILES: c1(c(c(nn1C)CC)C)NC(=O)NCc1c2n(nc1)cccn2
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)NCc1cnn2c1nccc2)C
• InChI: InChI=1S/C15H19N7O/c1-4-12-10(2)13(21(3)20-12)19-15(23)17-8-11-9-18-22-7-5-6-16-14(11)22/h5-7,9H,4,8H2,1-3H3,(H2,17,19,23)
• InChIKey: CIHWAKHUEZNUFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}urea
• IUPAC Traditional name: 3-(5-ethyl-2,4-dimethylpyrazol-3-yl)-1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}urea
• Synonyms: N-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-N'-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9114065
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3673458
• LogD (pH = 7.4): 1.3677597
• Log P: 1.3677651
• Molar Refractivity: 109.2389 cm^3
• Polarizability: 31.970768 Å^3
• Polar Surface Area: 89.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.05
• LOG S: -2.38
• Polar Surface Area: 89.14 Å^2
• Rotatable Bonds: 4