4-(1H-1,2,3,4-tetrazol-1-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}benzamide

• ChemBase ID: 727474
• Molecular Formular: C17H14N8O
• Molecular Mass: 346.34606
• Monoisotopic Mass: 346.12905711
• SMILES: n1(nnnc1)c1ccc(C(=O)NCc2c(n3ncnc3)cccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnn1)NCc1ccccc1n1ncnc1
• InChI: InChI=1S/C17H14N8O/c26-17(13-5-7-15(8-6-13)24-12-20-22-23-24)19-9-14-3-1-2-4-16(14)25-11-18-10-21-25/h1-8,10-12H,9H2,(H,19,26)
• InChIKey: OLPDYKQMCUATCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,2,3,4-tetrazol-1-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}benzamide
• IUPAC Traditional name: 4-(1,2,3,4-tetrazol-1-yl)-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}benzamide
• Synonyms: 4-(1H-tetrazol-1-yl)-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.148394
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.208661
• LogD (pH = 7.4): 1.2087573
• Log P: 1.2087585
• Molar Refractivity: 99.1164 cm^3
• Polarizability: 36.12316 Å^3
• Polar Surface Area: 103.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.01
• LOG S: -3.44
• Polar Surface Area: 103.41 Å^2
• Rotatable Bonds: 5