4-[2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)acetyl]-1-cyclopentylpiperazin-2-one

• ChemBase ID: 850593
• Molecular Formular: C12H19N7O2
• Molecular Mass: 293.32496
• Monoisotopic Mass: 293.16002288
• SMILES: n1(c(nnn1)N)CC(=O)N1CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)C1CCCC1)Cn1nnnc1N
• InChI: InChI=1S/C12H19N7O2/c13-12-14-15-16-19(12)8-10(20)17-5-6-18(11(21)7-17)9-3-1-2-4-9/h9H,1-8H2,(H2,13,14,16)
• InChIKey: ZRFOCPINFHFIRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)acetyl]-1-cyclopentylpiperazin-2-one
• IUPAC Traditional name: 4-[2-(5-amino-1,2,3,4-tetrazol-1-yl)acetyl]-1-cyclopentylpiperazin-2-one
• Synonyms: 4-[(5-amino-1H-tetrazol-1-yl)acetyl]-1-cyclopentylpiperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.286057
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3720022
• LogD (pH = 7.4): -1.3720016
• Log P: -1.3720016
• Molar Refractivity: 87.5529 cm^3
• Polarizability: 27.896606 Å^3
• Polar Surface Area: 110.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.05
• LOG S: -1.75
• Polar Surface Area: 110.24 Å^2
• Rotatable Bonds: 3