{[2-(cycloheptanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase ID: 759141
• Molecular Formular: C20H33N5O3S
• Molecular Mass: 423.57272
• Monoisotopic Mass: 423.23041094
• SMILES: c1(S(=O)(=O)C2CCCCCC2)n(c(cn1)CN(Cc1cn(nc1)C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)C1CCCCCC1)CN(Cc1cnn(c1)C)C
• InChI: InChI=1S/C20H33N5O3S/c1-23(14-17-12-22-24(2)15-17)16-18-13-21-20(25(18)10-11-28-3)29(26,27)19-8-6-4-5-7-9-19/h12-13,15,19H,4-11,14,16H2,1-3H3
• InChIKey: CGUWUOFGPGBZKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(cycloheptanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC Traditional name: {[2-(cycloheptanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)[(1-methylpyrazol-4-yl)methyl]amine
• Synonyms: 1-[2-(cycloheptylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.9667104
• LogD (pH = 7.4): 2.1157112
• Log P: 2.1179836
• Molar Refractivity: 125.8153 cm^3
• Polarizability: 44.83196 Å^3
• Polar Surface Area: 82.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.84
• LOG S: -1.05
• Polar Surface Area: 82.25 Å^2
• Rotatable Bonds: 8