3-[1-(propan-2-yl)-1H-pyrazol-4-yl]-1-[3-(pyridin-3-yl)propyl]urea

• ChemBase ID: 666384
• Molecular Formular: C15H21N5O
• Molecular Mass: 287.36014
• Monoisotopic Mass: 287.17461032
• SMILES: n1(ncc(c1)NC(=O)NCCCc1cnccc1)C(C)C
• Canonical SMILES: O=C(Nc1cnn(c1)C(C)C)NCCCc1cccnc1
• InChI: InChI=1S/C15H21N5O/c1-12(2)20-11-14(10-18-20)19-15(21)17-8-4-6-13-5-3-7-16-9-13/h3,5,7,9-12H,4,6,8H2,1-2H3,(H2,17,19,21)
• InChIKey: PNYZITMZXKKWRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(propan-2-yl)-1H-pyrazol-4-yl]-1-[3-(pyridin-3-yl)propyl]urea
• IUPAC Traditional name: 3-(1-isopropylpyrazol-4-yl)-1-[3-(pyridin-3-yl)propyl]urea
• Synonyms: N-(1-isopropyl-1H-pyrazol-4-yl)-N'-(3-pyridin-3-ylpropyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.412961
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4498852
• LogD (pH = 7.4): 1.5409889
• Log P: 1.5423603
• Molar Refractivity: 94.3769 cm^3
• Polarizability: 30.9782 Å^3
• Polar Surface Area: 71.84 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: 1.51
• LOG S: -1.29
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6