N-{4-[2-(1-ethyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]-2-methoxyphenyl}methanesulfonamide

• ChemBase ID: 431328
• Molecular Formular: C16H19N5O3S
• Molecular Mass: 361.41876
• Monoisotopic Mass: 361.12086049
• SMILES: c1(c2n(ccn2)CC)n(c2cc(c(NS(=O)(=O)C)cc2)OC)ccn1
• Canonical SMILES: COc1cc(ccc1NS(=O)(=O)C)n1ccnc1c1nccn1CC
• InChI: InChI=1S/C16H19N5O3S/c1-4-20-9-7-17-15(20)16-18-8-10-21(16)12-5-6-13(14(11-12)24-2)19-25(3,22)23/h5-11,19H,4H2,1-3H3
• InChIKey: CVFKGNMZCASHLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[2-(1-ethyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]-2-methoxyphenyl}methanesulfonamide
• IUPAC Traditional name: N-{4-[2-(1-ethylimidazol-2-yl)imidazol-1-yl]-2-methoxyphenyl}methanesulfonamide
• Synonyms: N-[4-(1'-ethyl-1H,1'H-2,2'-biimidazol-1-yl)-2-methoxyphenyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.311782
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7267557
• LogD (pH = 7.4): 0.81025004
• Log P: 0.81620735
• Molar Refractivity: 124.8199 cm^3
• Polarizability: 37.114346 Å^3
• Polar Surface Area: 91.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.04
• LOG S: -3.58
• Polar Surface Area: 91.04 Å^2
• Rotatable Bonds: 5