N-[2-(azepan-1-yl)ethyl]-N-ethyl-5-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 318185
• Molecular Formular: C15H24N8O
• Molecular Mass: 332.40406
• Monoisotopic Mass: 332.20730743
• SMILES: c1(c(C(=O)N(CCN2CCCCCC2)CC)cn[nH]1)n1nnnc1
• Canonical SMILES: CCN(C(=O)c1cn[nH]c1n1cnnn1)CCN1CCCCCC1
• InChI: InChI=1S/C15H24N8O/c1-2-22(10-9-21-7-5-3-4-6-8-21)15(24)13-11-16-18-14(13)23-12-17-19-20-23/h11-12H,2-10H2,1H3,(H,16,18)
• InChIKey: JGVZQKYNMLXLTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(azepan-1-yl)ethyl]-N-ethyl-5-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[2-(azepan-1-yl)ethyl]-N-ethyl-3-(1,2,3,4-tetrazol-1-yl)-2H-pyrazole-4-carboxamide
• Synonyms: N-(2-azepan-1-ylethyl)-N-ethyl-5-(1H-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.466644
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.7576356
• LogD (pH = 7.4): -1.1087397
• Log P: 0.21236168
• Molar Refractivity: 94.3161 cm^3
• Polarizability: 33.904312 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.72
• LOG S: -3.1
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 6