N-cyclohexyl-3-[5-(1-methyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]propanamide

• ChemBase ID: 340196
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c1(c2n(ccn2)C)c(ncn1CCC(=O)NC1CCCCC1)c1ccccc1
• Canonical SMILES: O=C(NC1CCCCC1)CCn1cnc(c1c1nccn1C)c1ccccc1
• InChI: InChI=1S/C22H27N5O/c1-26-15-13-23-22(26)21-20(17-8-4-2-5-9-17)24-16-27(21)14-12-19(28)25-18-10-6-3-7-11-18/h2,4-5,8-9,13,15-16,18H,3,6-7,10-12,14H2,1H3,(H,25,28)
• InChIKey: LHWXUJUMCWYNJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-3-[5-(1-methyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]propanamide
• IUPAC Traditional name: N-cyclohexyl-3-[5-(1-methylimidazol-2-yl)-4-phenylimidazol-1-yl]propanamide
• Synonyms: N-cyclohexyl-3-(1-methyl-5'-phenyl-1H,3'H-2,4'-biimidazol-3'-yl)propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 4.13
• LOG S: -5.48

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.801727
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7752233
• LogD (pH = 7.4): 3.0863917
• Log P: 3.092505
• Molar Refractivity: 120.0214 cm^3
• Polarizability: 44.015305 Å^3
• Polar Surface Area: 64.74 Å^2