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

• ChemBase ID: 484816
• Molecular Formular: C14H15N7O
• Molecular Mass: 297.3152
• Monoisotopic Mass: 297.13380814
• SMILES: c1(nnn[nH]1)c1c(C(=O)N(CCn2nccc2)C)cccc1
• Canonical SMILES: CN(C(=O)c1ccccc1c1nnn[nH]1)CCn1cccn1
• InChI: InChI=1S/C14H15N7O/c1-20(9-10-21-8-4-7-15-21)14(22)12-6-3-2-5-11(12)13-16-18-19-17-13/h2-8H,9-10H2,1H3,(H,16,17,18,19)
• InChIKey: SXJSALVDEHNGMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1339183
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4080119
• LogD (pH = 7.4): -0.8210905
• Log P: 0.7813792
• Molar Refractivity: 105.2844 cm^3
• Polarizability: 30.451756 Å^3
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.43
• LOG S: -2.31
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 5