4-(5-tert-butyl-1H-pyrazol-3-yl)-1-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1H-1,2,3-triazole

• ChemBase ID: 355505
• Molecular Formular: C15H21N7O
• Molecular Mass: 315.37354
• Monoisotopic Mass: 315.18075833
• SMILES: c1(c2n[nH]c(c2)C(C)(C)C)nnn(c1)Cc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)Cn1nnc(c1)c1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C15H21N7O/c1-15(2,3)14-6-12(18-20-14)13-8-22(21-19-13)7-10-5-11(9-23-4)17-16-10/h5-6,8H,7,9H2,1-4H3,(H,16,17)(H,18,20)
• InChIKey: CQAZDUWLBGOFHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-tert-butyl-1H-pyrazol-3-yl)-1-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1H-1,2,3-triazole
• IUPAC Traditional name: 4-(5-tert-butyl-1H-pyrazol-3-yl)-1-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1,2,3-triazole
• Synonyms: 4-(5-tert-butyl-1H-pyrazol-3-yl)-1-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.870391
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1141214
• LogD (pH = 7.4): 2.1142876
• Log P: 2.1143043
• Molar Refractivity: 99.1638 cm^3
• Polarizability: 33.855934 Å^3
• Polar Surface Area: 97.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.92
• LOG S: -2.29
• Polar Surface Area: 97.3 Å^2
• Rotatable Bonds: 6