N-[3-(pyridin-4-yl)propyl]-3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 836309
• Molecular Formular: C13H14N8O
• Molecular Mass: 298.30326
• Monoisotopic Mass: 298.12905711
• SMILES: c1(n2nnnc2)c(C(=O)NCCCc2ccncc2)c[nH]n1
• Canonical SMILES: O=C(c1c[nH]nc1n1cnnn1)NCCCc1ccncc1
• InChI: InChI=1S/C13H14N8O/c22-13(15-5-1-2-10-3-6-14-7-4-10)11-8-16-18-12(11)21-9-17-19-20-21/h3-4,6-9H,1-2,5H2,(H,15,22)(H,16,18)
• InChIKey: ZWSJKXOUDJQODH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(pyridin-4-yl)propyl]-3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[3-(pyridin-4-yl)propyl]-3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• Synonyms: N-(3-pyridin-4-ylpropyl)-3-(1H-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.089322
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.10694118
• LogD (pH = 7.4): 0.22190635
• Log P: 0.22365859
• Molar Refractivity: 82.7806 cm^3
• Polarizability: 28.945515 Å^3
• Polar Surface Area: 114.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.62
• LOG S: -0.86
• Polar Surface Area: 114.27 Å^2
• Rotatable Bonds: 6