{[2-methanesulfonyl-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}(methyl)[(5-propyl-1H-pyrazol-3-yl)methyl]amine

• ChemBase ID: 352561
• Molecular Formular: C17H29N5O3S
• Molecular Mass: 383.50886
• Monoisotopic Mass: 383.19911081
• SMILES: c1(n(c(cn1)CN(Cc1n[nH]c(c1)CCC)C)CCCOC)S(=O)(=O)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(Cc1cnc(n1CCCOC)S(=O)(=O)C)C
• InChI: InChI=1S/C17H29N5O3S/c1-5-7-14-10-15(20-19-14)12-21(2)13-16-11-18-17(26(4,23)24)22(16)8-6-9-25-3/h10-11H,5-9,12-13H2,1-4H3,(H,19,20)
• InChIKey: AFOGCOMKJLZJSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-methanesulfonyl-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}(methyl)[(5-propyl-1H-pyrazol-3-yl)methyl]amine
• IUPAC Traditional name: {[2-methanesulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl}(methyl)[(5-propyl-1H-pyrazol-3-yl)methyl]amine
• Synonyms: 1-[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.405359
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7254403
• LogD (pH = 7.4): 0.75380003
• Log P: 0.75417393
• Molar Refractivity: 103.768 cm^3
• Polarizability: 40.0481 Å^3
• Polar Surface Area: 93.11 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.85
• LOG S: -1.88
• Polar Surface Area: 93.11 Å^2
• Rotatable Bonds: 7