N-{2-[bis(propan-2-yl)amino]ethyl}-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase ID: 767785
• Molecular Formular: C16H24N6O
• Molecular Mass: 316.40136
• Monoisotopic Mass: 316.20115942
• SMILES: c1(nnn[nH]1)c1c(C(=O)NCCN(C(C)C)C(C)C)cccc1
• Canonical SMILES: CC(N(C(C)C)CCNC(=O)c1ccccc1c1nnn[nH]1)C
• InChI: InChI=1S/C16H24N6O/c1-11(2)22(12(3)4)10-9-17-16(23)14-8-6-5-7-13(14)15-18-20-21-19-15/h5-8,11-12H,9-10H2,1-4H3,(H,17,23)(H,18,19,20,21)
• InChIKey: PMTZWNSSGULEDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[bis(propan-2-yl)amino]ethyl}-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC Traditional name: N-[2-(diisopropylamino)ethyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• Synonyms: N-[2-(diisopropylamino)ethyl]-2-(1H-tetrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.134218
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.13710968
• LogD (pH = 7.4): -0.11561571
• Log P: -0.11839614
• Molar Refractivity: 103.7492 cm^3
• Polarizability: 34.75967 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.56
• LOG S: -2.84
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 7