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

• ChemBase ID: 550834
• Molecular Formular: C17H27N5O3S
• Molecular Mass: 381.49298
• Monoisotopic Mass: 381.18346075
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1cn(nc1)C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN(Cc1cnn(c1)C)C
• InChI: InChI=1S/C17H27N5O3S/c1-20(10-15-8-19-21(2)11-15)12-16-9-18-17(22(16)6-7-25-3)26(23,24)13-14-4-5-14/h8-9,11,14H,4-7,10,12-13H2,1-3H3
• InChIKey: CKBGPTQIHMKHMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC Traditional name: {[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)[(1-methylpyrazol-4-yl)methyl]amine
• Synonyms: 1-[2-[(cyclopropylmethyl)sulfonyl]-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): 0.3508741
• LogD (pH = 7.4): 0.50025314
• Log P: 0.5025325
• Molar Refractivity: 112.2251 cm^3
• Polarizability: 39.327755 Å^3
• Polar Surface Area: 82.25 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 0.22
• LOG S: -0.47
• Polar Surface Area: 82.25 Å^2
• Rotatable Bonds: 9