N,N-dimethyl-2-[1-(1H-1,2,3,4-tetrazol-5-yl)-1H-pyrazol-4-yl]aniline

• ChemBase ID: 453573
• Molecular Formular: C12H13N7
• Molecular Mass: 255.27852
• Monoisotopic Mass: 255.12324345
• SMILES: c1(n2ncc(c2)c2c(N(C)C)cccc2)nnn[nH]1
• Canonical SMILES: CN(c1ccccc1c1cnn(c1)c1nnn[nH]1)C
• InChI: InChI=1S/C12H13N7/c1-18(2)11-6-4-3-5-10(11)9-7-13-19(8-9)12-14-16-17-15-12/h3-8H,1-2H3,(H,14,15,16,17)
• InChIKey: UZVGQRBNWWNLGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-[1-(1H-1,2,3,4-tetrazol-5-yl)-1H-pyrazol-4-yl]aniline
• IUPAC Traditional name: N,N-dimethyl-2-[1-(1H-1,2,3,4-tetrazol-5-yl)pyrazol-4-yl]aniline
• Synonyms: N,N-dimethyl-2-[1-(1H-tetrazol-5-yl)-1H-pyrazol-4-yl]aniline

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.7406216
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4965526
• LogD (pH = 7.4): 0.3947767
• Log P: 1.5274584
• Molar Refractivity: 75.7184 cm^3
• Polarizability: 27.570496 Å^3
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.93
• LOG S: -2.71
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 3