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

• ChemBase ID: 821240
• Molecular Formular: C14H22N6O
• Molecular Mass: 290.36408
• Monoisotopic Mass: 290.18550935
• SMILES: c1(nnn(c1)CC1OCCNC1)c1n[nH]c(c1)CC(C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)c1nnn(c1)CC1OCCNC1)C
• InChI: InChI=1S/C14H22N6O/c1-10(2)5-11-6-13(17-16-11)14-9-20(19-18-14)8-12-7-15-3-4-21-12/h6,9-10,12,15H,3-5,7-8H2,1-2H3,(H,16,17)
• InChIKey: RHUKZWWPPDLOHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.305606
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1042384
• LogD (pH = 7.4): 0.580255
• Log P: 1.6738747
• Molar Refractivity: 91.6904 cm^3
• Polarizability: 31.937635 Å^3
• Polar Surface Area: 80.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.39
• LOG S: -0.64
• Polar Surface Area: 80.65 Å^2
• Rotatable Bonds: 5