N,N-dimethyl-3-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazine-1-carbonyl]aniline

• ChemBase ID: 862370
• Molecular Formular: C16H22N6O
• Molecular Mass: 314.38548
• Monoisotopic Mass: 314.18550935
• SMILES: C(=O)(N1CCN(Cc2nnc[nH]2)CC1)c1cc(N(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)N(C)C)N1CCN(CC1)Cc1nnc[nH]1
• InChI: InChI=1S/C16H22N6O/c1-20(2)14-5-3-4-13(10-14)16(23)22-8-6-21(7-9-22)11-15-17-12-18-19-15/h3-5,10,12H,6-9,11H2,1-2H3,(H,17,18,19)
• InChIKey: ZAXYOIOFUYORLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-3-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazine-1-carbonyl]aniline
• IUPAC Traditional name: N,N-dimethyl-3-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazine-1-carbonyl]aniline
• Synonyms: N,N-dimethyl-3-{[4-(4H-1,2,4-triazol-3-ylmethyl)piperazin-1-yl]carbonyl}aniline

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.612929
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.1192817
• LogD (pH = 7.4): -0.058637064
• Log P: -0.054880437
• Molar Refractivity: 92.5191 cm^3
• Polarizability: 33.524925 Å^3
• Polar Surface Area: 68.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.09
• LOG S: -2.88
• Polar Surface Area: 68.36 Å^2
• Rotatable Bonds: 4