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

• ChemBase ID: 636105
• Molecular Formular: C16H17ClN6O
• Molecular Mass: 344.79878
• Monoisotopic Mass: 344.11523687
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1n[nH]cn1)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C16H17ClN6O/c1-10-14(17)11(2)23(22-10)8-7-18-16(24)13-6-4-3-5-12(13)15-19-9-20-21-15/h3-6,9H,7-8H2,1-2H3,(H,18,24)(H,19,20,21)
• InChIKey: CHLXMMNMYGGFIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 8.829725
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.034429
• LogD (pH = 7.4): 2.0196393
• Log P: 2.0352006
• Molar Refractivity: 115.8441 cm^3
• Polarizability: 34.904892 Å^3
• Polar Surface Area: 88.49 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 1.93
• LOG S: -3.36
• Polar Surface Area: 88.49 Å^2