1-(2-methoxyphenyl)-4-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperazin-2-one

• ChemBase ID: 630894
• Molecular Formular: C16H16N8O3
• Molecular Mass: 368.35004
• Monoisotopic Mass: 368.13453641
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1CC(=O)N(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)C(=O)c1c[nH]nc1n1cnnn1
• InChI: InChI=1S/C16H16N8O3/c1-27-13-5-3-2-4-12(13)23-7-6-22(9-14(23)25)16(26)11-8-17-19-15(11)24-10-18-20-21-24/h2-5,8,10H,6-7,9H2,1H3,(H,17,19)
• InChIKey: YPFBIRCPCOPFLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)-4-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperazin-2-one
• IUPAC Traditional name: 1-(2-methoxyphenyl)-4-[3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperazin-2-one
• Synonyms: 1-(2-methoxyphenyl)-4-{[3-(1H-tetrazol-1-yl)-1H-pyrazol-4-yl]carbonyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.919099
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.3455577
• LogD (pH = 7.4): -0.34554234
• Log P: -0.34554082
• Molar Refractivity: 97.8376 cm^3
• Polarizability: 34.748745 Å^3
• Polar Surface Area: 122.13 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: -1.21
• LOG S: -2.16
• Polar Surface Area: 122.13 Å^2
• Rotatable Bonds: 4