2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase ID: 342324
• Molecular Formular: C21H28N8O
• Molecular Mass: 408.50002
• Monoisotopic Mass: 408.23860756
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)NC(c1cn(nc1)c1ccccc1)C
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCCCC1)NC(c1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C21H28N8O/c1-17(18-13-22-28(14-18)19-9-5-4-6-10-19)23-21(30)16-29-20(24-25-26-29)15-27-11-7-2-3-8-12-27/h4-6,9-10,13-14,17H,2-3,7-8,11-12,15-16H2,1H3,(H,23,30)
• InChIKey: CEHIHPOXPUBIDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC Traditional name: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[1-(1-phenylpyrazol-4-yl)ethyl]acetamide
• Synonyms: 2-[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]-N-[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.696811
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.57040393
• LogD (pH = 7.4): 1.7067529
• Log P: 1.7837931
• Molar Refractivity: 128.3439 cm^3
• Polarizability: 44.323208 Å^3
• Polar Surface Area: 93.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.35
• LOG S: -4.02
• Polar Surface Area: 93.76 Å^2
• Rotatable Bonds: 7