3-(1,2-diethyl-1H-1,3-benzodiazol-5-yl)-1-[3-(1H-imidazol-1-yl)propyl]urea

• ChemBase ID: 823423
• Molecular Formular: C18H24N6O
• Molecular Mass: 340.42276
• Monoisotopic Mass: 340.20115942
• SMILES: n1c(n(c2c1cc(NC(=O)NCCCn1cncc1)cc2)CC)CC
• Canonical SMILES: CCn1c(CC)nc2c1ccc(c2)NC(=O)NCCCn1ccnc1
• InChI: InChI=1S/C18H24N6O/c1-3-17-22-15-12-14(6-7-16(15)24(17)4-2)21-18(25)20-8-5-10-23-11-9-19-13-23/h6-7,9,11-13H,3-5,8,10H2,1-2H3,(H2,20,21,25)
• InChIKey: FMRLEOBZQOJJMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 2
• Log P: 2.04
• LOG S: -3.42
• Polar Surface Area: 76.77 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.032412
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.661362
• LogD (pH = 7.4): 1.673728
• Log P: 1.7583162
• Molar Refractivity: 98.9237 cm^3
• Polarizability: 37.953545 Å^3
• Polar Surface Area: 76.77 Å^2
• Rotatable Bonds: 7