3-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1-[4-(1H-pyrazol-1-yl)phenyl]urea

• ChemBase ID: 581292
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: c1(n(ncc1)CCCNC(=O)Nc1ccc(n2nccc2)cc1)C1CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)n1cccn1)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C19H22N6O/c26-19(20-10-1-14-25-18(9-12-22-25)15-3-4-15)23-16-5-7-17(8-6-16)24-13-2-11-21-24/h2,5-9,11-13,15H,1,3-4,10,14H2,(H2,20,23,26)
• InChIKey: UURSCDXOCGWRNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1-[4-(1H-pyrazol-1-yl)phenyl]urea
• IUPAC Traditional name: 3-[3-(5-cyclopropylpyrazol-1-yl)propyl]-1-[4-(pyrazol-1-yl)phenyl]urea
• Synonyms: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-N'-[4-(1H-pyrazol-1-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.786224
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0994318
• LogD (pH = 7.4): 2.0997722
• Log P: 2.0997765
• Molar Refractivity: 113.057 cm^3
• Polarizability: 38.21835 Å^3
• Polar Surface Area: 76.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.53
• LOG S: -3.92
• Polar Surface Area: 76.77 Å^2
• Rotatable Bonds: 7