1-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-3-(3-methyl-1-propyl-1H-pyrazol-5-yl)urea

• ChemBase ID: 689851
• Molecular Formular: C18H23FN6O
• Molecular Mass: 358.4132232
• Monoisotopic Mass: 358.19173761
• SMILES: c1(n(nc(c1)C)CCC)NC(=O)NCCCc1nc2c([nH]1)ccc(c2)F
• Canonical SMILES: CCCn1nc(cc1NC(=O)NCCCc1nc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C18H23FN6O/c1-3-9-25-17(10-12(2)24-25)23-18(26)20-8-4-5-16-21-14-7-6-13(19)11-15(14)22-16/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,21,22)(H2,20,23,26)
• InChIKey: RUSFCHVFGCPTBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-3-(3-methyl-1-propyl-1H-pyrazol-5-yl)urea
• IUPAC Traditional name: 1-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-3-(5-methyl-2-propylpyrazol-3-yl)urea
• Synonyms: N-[3-(5-fluoro-1H-benzimidazol-2-yl)propyl]-N'-(3-methyl-1-propyl-1H-pyrazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.894731
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.1395693
• LogD (pH = 7.4): 2.3770368
• Log P: 2.381212
• Molar Refractivity: 109.0361 cm^3
• Polarizability: 37.616642 Å^3
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.29
• LOG S: -4.62
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 7