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

• ChemBase ID: 783387
• Molecular Formular: C12H11N7O
• Molecular Mass: 269.26204
• Monoisotopic Mass: 269.10250801
• SMILES: c1(n2ncc(c2)c2cc(C(=O)NC)ccc2)nnn[nH]1
• Canonical SMILES: CNC(=O)c1cccc(c1)c1cnn(c1)c1[nH]nnn1
• InChI: InChI=1S/C12H11N7O/c1-13-11(20)9-4-2-3-8(5-9)10-6-14-19(7-10)12-15-17-18-16-12/h2-7H,1H3,(H,13,20)(H,15,16,17,18)
• InChIKey: AERHLPLSDMKDIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.7073674
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5171973
• LogD (pH = 7.4): -0.6375283
• Log P: 0.72064584
• Molar Refractivity: 75.2649 cm^3
• Polarizability: 27.442427 Å^3
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.46
• LOG S: -1.56
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 3