1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-1H-1,2,3-triazole

• ChemBase ID: 359769
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: c1(nnn(c1)Cc1cc2c(OCO2)cc1)c1n[nH]c(c1)CC(C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)c1nnn(c1)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C17H19N5O2/c1-11(2)5-13-7-14(19-18-13)15-9-22(21-20-15)8-12-3-4-16-17(6-12)24-10-23-16/h3-4,6-7,9,11H,5,8,10H2,1-2H3,(H,18,19)
• InChIKey: WDWJMICWPFYQKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-1H-1,2,3-triazole
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-1,2,3-triazole
• Synonyms: 1-(1,3-benzodioxol-5-ylmethyl)-4-(5-isobutyl-1H-pyrazol-3-yl)-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.3025055
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5446992
• LogD (pH = 7.4): 3.5447125
• Log P: 3.544718
• Molar Refractivity: 100.6008 cm^3
• Polarizability: 35.13671 Å^3
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.13
• LOG S: -4.25
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 5