1-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-3-(1-methyl-1H-1,2,3-benzotriazol-5-yl)urea

• ChemBase ID: 787038
• Molecular Formular: C16H21N7O
• Molecular Mass: 327.38424
• Monoisotopic Mass: 327.18075833
• SMILES: n1nc2c(n1C)ccc(c2)NC(=O)NCCCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCCNC(=O)Nc1ccc2c(c1)nnn2C
• InChI: InChI=1S/C16H21N7O/c1-3-15-17-8-10-23(15)9-4-7-18-16(24)19-12-5-6-14-13(11-12)20-21-22(14)2/h5-6,8,10-11H,3-4,7,9H2,1-2H3,(H2,18,19,24)
• InChIKey: LGGRPMMWMFLDRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-3-(1-methyl-1H-1,2,3-benzotriazol-5-yl)urea
• IUPAC Traditional name: 1-[3-(2-ethylimidazol-1-yl)propyl]-3-(1-methyl-1,2,3-benzotriazol-5-yl)urea
• Synonyms: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-N'-(1-methyl-1H-1,2,3-benzotriazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.986965
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.34881014
• LogD (pH = 7.4): 1.1452602
• Log P: 1.3432864
• Molar Refractivity: 103.584 cm^3
• Polarizability: 35.242798 Å^3
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.66
• LOG S: -2.15
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 6