1-[2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)acetyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide

• ChemBase ID: 478965
• Molecular Formular: C15H20N8O2
• Molecular Mass: 344.3717
• Monoisotopic Mass: 344.17092192
• SMILES: n1(nnnc1C)CC(=O)N1C(C(=O)NCc2ncccc2)CNCC1
• Canonical SMILES: O=C(C1CNCCN1C(=O)Cn1nnnc1C)NCc1ccccn1
• InChI: InChI=1S/C15H20N8O2/c1-11-19-20-21-23(11)10-14(24)22-7-6-16-9-13(22)15(25)18-8-12-4-2-3-5-17-12/h2-5,13,16H,6-10H2,1H3,(H,18,25)
• InChIKey: LYIVUTGXWARUNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)acetyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• IUPAC Traditional name: 1-[2-(5-methyl-1,2,3,4-tetrazol-1-yl)acetyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• Synonyms: 1-[(5-methyl-1H-tetrazol-1-yl)acetyl]-N-(2-pyridinylmethyl)-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.114838
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.837534
• LogD (pH = 7.4): -2.413694
• Log P: -2.2468135
• Molar Refractivity: 100.9132 cm^3
• Polarizability: 33.890293 Å^3
• Polar Surface Area: 117.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.88
• LOG S: -0.12
• Polar Surface Area: 117.93 Å^2
• Rotatable Bonds: 5