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

• ChemBase ID: 509394
• Molecular Formular: C14H12N10O
• Molecular Mass: 336.31148
• Monoisotopic Mass: 336.11955505
• SMILES: c1(n2nnnc2)c(C(=O)NCc2c(n3ncnc3)cccc2)c[nH]n1
• Canonical SMILES: O=C(c1c[nH]nc1n1cnnn1)NCc1ccccc1n1ncnc1
• InChI: InChI=1S/C14H12N10O/c25-14(11-6-17-20-13(11)24-9-18-21-22-24)16-5-10-3-1-2-4-12(10)23-8-15-7-19-23/h1-4,6-9H,5H2,(H,16,25)(H,17,20)
• InChIKey: JVJSSYOEFAMMDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.0576935
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.10728559
• LogD (pH = 7.4): 0.10738921
• Log P: 0.107400015
• Molar Refractivity: 93.1173 cm^3
• Polarizability: 32.359547 Å^3
• Polar Surface Area: 132.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.56
• LOG S: -2.48
• Polar Surface Area: 132.09 Å^2
• Rotatable Bonds: 5