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

• ChemBase ID: 640889
• Molecular Formular: C17H21N7O
• Molecular Mass: 339.39494
• Monoisotopic Mass: 339.18075833
• SMILES: n1(nnnc1C)c1cc(C(=O)NCC(n2nc(cc2C)C)C)ccc1
• Canonical SMILES: Cc1cc(n(n1)C(CNC(=O)c1cccc(c1)n1nnnc1C)C)C
• InChI: InChI=1S/C17H21N7O/c1-11-8-12(2)23(20-11)13(3)10-18-17(25)15-6-5-7-16(9-15)24-14(4)19-21-22-24/h5-9,13H,10H2,1-4H3,(H,18,25)
• InChIKey: NDROCTBMOASKGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.067148
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1823494
• LogD (pH = 7.4): 1.1851034
• Log P: 1.1851387
• Molar Refractivity: 108.5611 cm^3
• Polarizability: 35.71685 Å^3
• Polar Surface Area: 90.52 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: 1.57
• LOG S: -3.02
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 5