N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-3-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)propanamide

• ChemBase ID: 816405
• Molecular Formular: C17H21N7O
• Molecular Mass: 339.39494
• Monoisotopic Mass: 339.18075833
• SMILES: n1c(nnn1CCC(=O)Nc1n(ncc1)C(CC)C)c1ccccc1
• Canonical SMILES: CCC(n1nccc1NC(=O)CCn1nnc(n1)c1ccccc1)C
• InChI: InChI=1S/C17H21N7O/c1-3-13(2)24-15(9-11-18-24)19-16(25)10-12-23-21-17(20-22-23)14-7-5-4-6-8-14/h4-9,11,13H,3,10,12H2,1-2H3,(H,19,25)
• InChIKey: ZMBXJLYCDJUOTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-3-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)propanamide
• IUPAC Traditional name: 3-(5-phenyl-1,2,3,4-tetrazol-2-yl)-N-[2-(sec-butyl)pyrazol-3-yl]propanamide
• Synonyms: N-(1-sec-butyl-1H-pyrazol-5-yl)-3-(5-phenyl-2H-tetrazol-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.486766
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.964435
• LogD (pH = 7.4): 2.9645088
• Log P: 2.9645102
• Molar Refractivity: 129.5456 cm^3
• Polarizability: 36.07778 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.76
• LOG S: -4.03
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 7