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

• ChemBase ID: 709725
• Molecular Formular: C20H35N5O2S
• Molecular Mass: 409.5892
• Monoisotopic Mass: 409.25114639
• SMILES: c1(n(c(cn1)CN(Cc1cn(nc1)C)C)CCCC)S(=O)(=O)CCCC(C)C
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CCCC(C)C)CN(Cc1cnn(c1)C)C
• InChI: InChI=1S/C20H35N5O2S/c1-6-7-10-25-19(16-23(4)14-18-12-22-24(5)15-18)13-21-20(25)28(26,27)11-8-9-17(2)3/h12-13,15,17H,6-11,14,16H2,1-5H3
• InChIKey: NRNGONSBOWRMDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-butyl-2-(4-methylpentanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC Traditional name: {[3-butyl-2-(4-methylpentanesulfonyl)imidazol-4-yl]methyl}(methyl)[(1-methylpyrazol-4-yl)methyl]amine
• Synonyms: ({1-butyl-2-[(4-methylpentyl)sulfonyl]-1H-imidazol-5-yl}methyl)methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9956677
• LogD (pH = 7.4): 3.1460195
• Log P: 3.1483164
• Molar Refractivity: 126.1364 cm^3
• Polarizability: 44.845818 Å^3
• Polar Surface Area: 73.02 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.56
• LOG S: -2.6
• Polar Surface Area: 73.02 Å^2
• Rotatable Bonds: 9