2-(ethanesulfonyl)-1-(2-methoxyethyl)-5-({1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-1H-imidazole

• ChemBase ID: 369495
• Molecular Formular: C17H26N4O3S
• Molecular Mass: 366.47834
• Monoisotopic Mass: 366.17256171
• SMILES: c1(n(c(cn1)CN1C(c2n(ccc2)CC1)C)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN1CCn2c(C1C)ccc2
• InChI: InChI=1S/C17H26N4O3S/c1-4-25(22,23)17-18-12-15(21(17)10-11-24-3)13-20-9-8-19-7-5-6-16(19)14(20)2/h5-7,12,14H,4,8-11,13H2,1-3H3
• InChIKey: KNSPKPDNMOSMHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethanesulfonyl)-1-(2-methoxyethyl)-5-({1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-1H-imidazole
• IUPAC Traditional name: 2-(ethanesulfonyl)-1-(2-methoxyethyl)-5-({1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)imidazole
• Synonyms: 2-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.792173
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1071672
• LogD (pH = 7.4): 1.1193569
• Log P: 1.1195145
• Molar Refractivity: 98.1111 cm^3
• Polarizability: 38.365074 Å^3
• Polar Surface Area: 69.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.32
• LOG S: -0.75
• Polar Surface Area: 69.36 Å^2
• Rotatable Bonds: 5