{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}({[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase ID: 522212
• Molecular Formular: C22H25N7S
• Molecular Mass: 419.5458
• Monoisotopic Mass: 419.18921484
• SMILES: n1n(cc(c1c1cc(ccc1)C)CNCCSc1n(nnn1)C)c1ccc(cc1)C
• Canonical SMILES: Cc1cccc(c1)c1nn(cc1CNCCSc1nnnn1C)c1ccc(cc1)C
• InChI: InChI=1S/C22H25N7S/c1-16-7-9-20(10-8-16)29-15-19(21(25-29)18-6-4-5-17(2)13-18)14-23-11-12-30-22-24-26-27-28(22)3/h4-10,13,15,23H,11-12,14H2,1-3H3
• InChIKey: AEQCKBJAOWWMDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}({[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC Traditional name: {2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}({[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl})amine
• Synonyms: N-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-[(1-methyl-1H-tetrazol-5-yl)thio]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8794701
• LogD (pH = 7.4): 3.3604178
• Log P: 4.9113
• Molar Refractivity: 136.5153 cm^3
• Polarizability: 48.455185 Å^3
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.61
• LOG S: -6.29
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 8