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

• ChemBase ID: 740434
• Molecular Formular: C15H17N7O
• Molecular Mass: 311.34178
• Monoisotopic Mass: 311.1494582
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NC(c2nnn[nH]2)C)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C15H17N7O/c1-9-8-10(2)22(19-9)13-6-4-12(5-7-13)15(23)16-11(3)14-17-20-21-18-14/h4-8,11H,1-3H3,(H,16,23)(H,17,18,20,21)
• InChIKey: JFICPFXTNUVUPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0526657
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.15344658
• LogD (pH = 7.4): -0.51764005
• Log P: 0.7926509
• Molar Refractivity: 88.8301 cm^3
• Polarizability: 32.123226 Å^3
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.04
• LOG S: -2.36
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 4