N-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide

• ChemBase ID: 351494
• Molecular Formular: C17H22N10O
• Molecular Mass: 382.42298
• Monoisotopic Mass: 382.19780537
• SMILES: n1c(nnn1C)c1ccc(NC(=O)N2CCN(CCn3ncnc3)CC2)cc1
• Canonical SMILES: O=C(N1CCN(CC1)CCn1cncn1)Nc1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C17H22N10O/c1-24-22-16(21-23-24)14-2-4-15(5-3-14)20-17(28)26-9-6-25(7-10-26)8-11-27-13-18-12-19-27/h2-5,12-13H,6-11H2,1H3,(H,20,28)
• InChIKey: DQACZHPYTHKLNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide
• IUPAC Traditional name: N-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)phenyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide
• Synonyms: N-[4-(2-methyl-2H-tetrazol-5-yl)phenyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.723759
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.088818125
• LogD (pH = 7.4): 0.8792807
• Log P: 0.9279098
• Molar Refractivity: 140.1859 cm^3
• Polarizability: 38.928417 Å^3
• Polar Surface Area: 109.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.36
• LOG S: -2.99
• Polar Surface Area: 109.89 Å^2
• Rotatable Bonds: 5