N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-3-(1H-1,2,4-triazol-5-yl)benzamide

• ChemBase ID: 365325
• Molecular Formular: C16H18N6O
• Molecular Mass: 310.35372
• Monoisotopic Mass: 310.15420923
• SMILES: c1(n(ncc1)C(CC)C)NC(=O)c1cc(c2ncn[nH]2)ccc1
• Canonical SMILES: CCC(n1nccc1NC(=O)c1cccc(c1)c1ncn[nH]1)C
• InChI: InChI=1S/C16H18N6O/c1-3-11(2)22-14(7-8-19-22)20-16(23)13-6-4-5-12(9-13)15-17-10-18-21-15/h4-11H,3H2,1-2H3,(H,20,23)(H,17,18,21)
• InChIKey: BJDNBQDPLYYYMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.268675
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5197134
• LogD (pH = 7.4): 2.4669397
• Log P: 2.5206218
• Molar Refractivity: 111.4027 cm^3
• Polarizability: 33.226475 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.25
• LOG S: -3.39
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5