1-(2-cyclopropylphenyl)-3-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-methylurea

• ChemBase ID: 864854
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 298.17936134
• SMILES: C(=O)(Nc1c(C2CC2)cccc1)N(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)Nc1ccccc1C1CC1)C
• InChI: InChI=1S/C17H22N4O/c1-3-21-11-10-18-16(21)12-20(2)17(22)19-15-7-5-4-6-14(15)13-8-9-13/h4-7,10-11,13H,3,8-9,12H2,1-2H3,(H,19,22)
• InChIKey: UUAJNGHRNNUPRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-cyclopropylphenyl)-3-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-methylurea
• IUPAC Traditional name: 1-(2-cyclopropylphenyl)-3-[(1-ethylimidazol-2-yl)methyl]-3-methylurea
• Synonyms: N'-(2-cyclopropylphenyl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.4111
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8318594
• LogD (pH = 7.4): 2.349072
• Log P: 2.3656995
• Molar Refractivity: 88.3194 cm^3
• Polarizability: 32.90953 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.36
• LOG S: -3.39
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5