{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}({[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl})methylamine

• ChemBase ID: 634214
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN(Cc1n(cnn1)CCOC)C
• Canonical SMILES: COCCn1cnnc1CN(Cc1c[nH]nc1c1cc(C)ccc1C)C
• InChI: InChI=1S/C19H26N6O/c1-14-5-6-15(2)17(9-14)19-16(10-20-23-19)11-24(3)12-18-22-21-13-25(18)7-8-26-4/h5-6,9-10,13H,7-8,11-12H2,1-4H3,(H,20,23)
• InChIKey: WOJFQHUICOKQND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}({[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl})methylamine
• IUPAC Traditional name: {[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}({[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl})methylamine
• Synonyms: 1-[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.486619
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2871541
• LogD (pH = 7.4): 2.1388817
• Log P: 2.1741636
• Molar Refractivity: 106.1855 cm^3
• Polarizability: 40.32725 Å^3
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.4
• LOG S: -2.83
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 8