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

• ChemBase ID: 700576
• Molecular Formular: C17H21N7O
• Molecular Mass: 339.39494
• Monoisotopic Mass: 339.18075833
• SMILES: n1n(c(c(c1C)CCNC(=O)c1ccc(n2nnnc2)cc1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)c1ccc(cc1)n1cnnn1)C
• InChI: InChI=1S/C17H21N7O/c1-4-23-13(3)16(12(2)20-23)9-10-18-17(25)14-5-7-15(8-6-14)24-11-19-21-22-24/h5-8,11H,4,9-10H2,1-3H3,(H,18,25)
• InChIKey: UCNCNUHNCBQJFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2067995
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2113843
• LogD (pH = 7.4): 1.2136909
• Log P: 1.2137203
• Molar Refractivity: 109.7288 cm^3
• Polarizability: 35.71414 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.15
• LOG S: -2.66
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 6