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

• ChemBase ID: 388320
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(n(nc(n1)CC(C)C)c1cc2c(OCO2)cc1)[C@H]1N(CCC1)C
• Canonical SMILES: CC(Cc1nn(c(n1)[C@@H]1CCCN1C)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C18H24N4O2/c1-12(2)9-17-19-18(14-5-4-8-21(14)3)22(20-17)13-6-7-15-16(10-13)24-11-23-15/h6-7,10,12,14H,4-5,8-9,11H2,1-3H3/t14-/m0/s1
• InChIKey: BQFPFDIBVLYHNZ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0742958
• LogD (pH = 7.4): 3.4138389
• Log P: 3.5491226
• Molar Refractivity: 92.9176 cm^3
• Polarizability: 36.272274 Å^3
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.49
• LOG S: -3.57
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 4