3-{[1-butyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 677384
• Molecular Formular: C18H21N7O
• Molecular Mass: 351.40564
• Monoisotopic Mass: 351.18075833
• SMILES: n1c(nn(c1CC1NC(=O)c2c1cccc2)CCCC)Cn1ncnc1
• Canonical SMILES: CCCCn1nc(nc1CC1NC(=O)c2c1cccc2)Cn1cncn1
• InChI: InChI=1S/C18H21N7O/c1-2-3-8-25-17(22-16(23-25)10-24-12-19-11-20-24)9-15-13-6-4-5-7-14(13)18(26)21-15/h4-7,11-12,15H,2-3,8-10H2,1H3,(H,21,26)
• InChIKey: JUDKOBMLPAWJKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-butyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 3-{[2-butyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]methyl}-2,3-dihydroisoindol-1-one
• Synonyms: 3-{[1-butyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}isoindolin-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.348515
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6337875
• LogD (pH = 7.4): 1.6340169
• Log P: 1.6340199
• Molar Refractivity: 121.0488 cm^3
• Polarizability: 36.225956 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.42
• LOG S: -2.12
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 7