3-(1-ethyl-1H-pyrazol-4-yl)-1-[3-(1H-imidazol-1-yl)propyl]-1-(pyridin-3-ylmethyl)urea

• ChemBase ID: 480564
• Molecular Formular: C18H23N7O
• Molecular Mass: 353.42152
• Monoisotopic Mass: 353.19640839
• SMILES: C(=O)(Nc1cn(nc1)CC)N(Cc1cnccc1)CCCn1cncc1
• Canonical SMILES: CCn1ncc(c1)NC(=O)N(Cc1cccnc1)CCCn1ccnc1
• InChI: InChI=1S/C18H23N7O/c1-2-25-14-17(12-21-25)22-18(26)24(13-16-5-3-6-19-11-16)9-4-8-23-10-7-20-15-23/h3,5-7,10-12,14-15H,2,4,8-9,13H2,1H3,(H,22,26)
• InChIKey: ZMWLMWPQVWCNMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-ethyl-1H-pyrazol-4-yl)-1-[3-(1H-imidazol-1-yl)propyl]-1-(pyridin-3-ylmethyl)urea
• IUPAC Traditional name: 3-(1-ethylpyrazol-4-yl)-1-[3-(imidazol-1-yl)propyl]-1-(pyridin-3-ylmethyl)urea
• Synonyms: N'-(1-ethyl-1H-pyrazol-4-yl)-N-[3-(1H-imidazol-1-yl)propyl]-N-(pyridin-3-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.294364
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.021968262
• LogD (pH = 7.4): 0.51339114
• Log P: 0.58311814
• Molar Refractivity: 112.3047 cm^3
• Polarizability: 37.393654 Å^3
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.26
• LOG S: -2.01
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 8