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

• ChemBase ID: 318292
• Molecular Formular: C16H17N5O2
• Molecular Mass: 311.33848
• Monoisotopic Mass: 311.13822481
• SMILES: n1(c(ncn1)CCCc1c[nH]nc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: C(Cc1ncnn1Cc1ccc2c(c1)OCO2)Cc1c[nH]nc1
• InChI: InChI=1S/C16H17N5O2/c1(2-13-7-18-19-8-13)3-16-17-10-20-21(16)9-12-4-5-14-15(6-12)23-11-22-14/h4-8,10H,1-3,9,11H2,(H,18,19)
• InChIKey: TYVDSPGEOPYWJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.663468
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.21212
• LogD (pH = 7.4): 2.2130075
• Log P: 2.2130187
• Molar Refractivity: 96.567 cm^3
• Polarizability: 31.869692 Å^3
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.75
• LOG S: -2.96
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 6