2-(piperidin-1-ylmethyl)-4-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,4-oxazepane

• ChemBase ID: 735567
• Molecular Formular: C16H24N8O2
• Molecular Mass: 360.41416
• Monoisotopic Mass: 360.20222205
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1CC(OCCC1)CN1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1n1cnnn1)N1CCCOC(C1)CN1CCCCC1
• InChI: InChI=1S/C16H24N8O2/c25-16(14-9-17-19-15(14)24-12-18-20-21-24)23-7-4-8-26-13(11-23)10-22-5-2-1-3-6-22/h9,12-13H,1-8,10-11H2,(H,17,19)
• InChIKey: WQJRXJUZRCBEFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-1-ylmethyl)-4-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,4-oxazepane
• IUPAC Traditional name: 2-(piperidin-1-ylmethyl)-4-[3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,4-oxazepane
• Synonyms: 2-(piperidin-1-ylmethyl)-4-{[3-(1H-tetrazol-1-yl)-1H-pyrazol-4-yl]carbonyl}-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.984026
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.8560374
• LogD (pH = 7.4): -1.0970256
• Log P: -0.022458887
• Molar Refractivity: 99.6368 cm^3
• Polarizability: 35.759254 Å^3
• Polar Surface Area: 105.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.03
• LOG S: -2.26
• Polar Surface Area: 105.06 Å^2
• Rotatable Bonds: 4