3-methyl-1-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-1H-pyrazol-5-amine

• ChemBase ID: 488190
• Molecular Formular: C15H18N6
• Molecular Mass: 282.34362
• Monoisotopic Mass: 282.15929461
• SMILES: n1(c(cc(n1)C)N)Cc1nc(n[nH]1)CCc1ccccc1
• Canonical SMILES: Cc1nn(c(c1)N)Cc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C15H18N6/c1-11-9-13(16)21(20-11)10-15-17-14(18-19-15)8-7-12-5-3-2-4-6-12/h2-6,9H,7-8,10,16H2,1H3,(H,17,18,19)
• InChIKey: ZNPQBMTTXYBRBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-methyl-2-{[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]methyl}pyrazol-3-amine
• Synonyms: 3-methyl-1-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-1H-pyrazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.375378
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9820715
• LogD (pH = 7.4): 2.0011206
• Log P: 2.0058706
• Molar Refractivity: 94.255 cm^3
• Polarizability: 30.433992 Å^3
• Polar Surface Area: 85.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.3
• LOG S: -2.37
• Polar Surface Area: 85.41 Å^2
• Rotatable Bonds: 5