benzyl({[1-benzyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl})(cyclopropylmethyl)amine

• ChemBase ID: 694158
• Molecular Formular: C24H29N3O2S
• Molecular Mass: 423.57096
• Monoisotopic Mass: 423.19804818
• SMILES: c1(n(c(cn1)CN(CC1CC1)Cc1ccccc1)Cc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1Cc1ccccc1)CN(Cc1ccccc1)CC1CC1
• InChI: InChI=1S/C24H29N3O2S/c1-2-30(28,29)24-25-15-23(27(24)18-21-11-7-4-8-12-21)19-26(17-22-13-14-22)16-20-9-5-3-6-10-20/h3-12,15,22H,2,13-14,16-19H2,1H3
• InChIKey: MDJQHDHBEITKJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl({[1-benzyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl})(cyclopropylmethyl)amine
• IUPAC Traditional name: benzyl({[3-benzyl-2-(ethanesulfonyl)imidazol-4-yl]methyl})(cyclopropylmethyl)amine
• Synonyms: N-benzyl-1-[1-benzyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]-N-(cyclopropylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.790821
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0764909
• LogD (pH = 7.4): 4.139802
• Log P: 4.202929
• Molar Refractivity: 121.6394 cm^3
• Polarizability: 47.776962 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.61
• LOG S: -2.13
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 9