[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl){[1-(3-methylbutyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}amine

• ChemBase ID: 360360
• Molecular Formular: C20H35N5O2S
• Molecular Mass: 409.5892
• Monoisotopic Mass: 409.25114639
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(C(c1c([nH]nc1C)C)C)C)CCC(C)C
• Canonical SMILES: CC(CCn1c(cnc1S(=O)(=O)C(C)C)CN(C(c1c(C)n[nH]c1C)C)C)C
• InChI: InChI=1S/C20H35N5O2S/c1-13(2)9-10-25-18(11-21-20(25)28(26,27)14(3)4)12-24(8)17(7)19-15(5)22-23-16(19)6/h11,13-14,17H,9-10,12H2,1-8H3,(H,22,23)
• InChIKey: DOUYMZGWRRJCEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl){[1-(3-methylbutyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}amine
• IUPAC Traditional name: [1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl){[3-(3-methylbutyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl}amine
• Synonyms: 1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[2-(isopropylsulfonyl)-1-(3-methylbutyl)-1H-imidazol-5-yl]methyl}-N-methylethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.01644
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5876768
• LogD (pH = 7.4): 2.922766
• Log P: 2.9292514
• Molar Refractivity: 115.6902 cm^3
• Polarizability: 44.767944 Å^3
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.01
• LOG S: -2.6
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 7