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

• ChemBase ID: 639849
• Molecular Formular: C17H21N7O
• Molecular Mass: 339.39494
• Monoisotopic Mass: 339.18075833
• SMILES: n1(nc(cc1C)C)C(CNC(=O)c1ccc(c2nn(nn2)C)cc1)C
• Canonical SMILES: Cc1nn(c(c1)C)C(CNC(=O)c1ccc(cc1)c1nnn(n1)C)C
• InChI: InChI=1S/C17H21N7O/c1-11-9-12(2)24(20-11)13(3)10-18-17(25)15-7-5-14(6-8-15)16-19-22-23(4)21-16/h5-9,13H,10H2,1-4H3,(H,18,25)
• InChIKey: KXBGTRNJZBPSEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.228278
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1038756
• LogD (pH = 7.4): 2.106629
• Log P: 2.1066642
• Molar Refractivity: 129.7637 cm^3
• Polarizability: 35.717358 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: 2.0
• LOG S: -3.38
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 5