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

• ChemBase ID: 630767
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: n1(c(=O)[nH]nc1CCNC(=O)c1ccc(n2nc(cc2C)C)cc1)C
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NCCc1n[nH]c(=O)n1C
• InChI: InChI=1S/C17H20N6O2/c1-11-10-12(2)23(21-11)14-6-4-13(5-7-14)16(24)18-9-8-15-19-20-17(25)22(15)3/h4-7,10H,8-9H2,1-3H3,(H,18,24)(H,20,25)
• InChIKey: STWKURRHJGCNQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.971544
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0651442
• LogD (pH = 7.4): 1.0653794
• Log P: 1.0664716
• Molar Refractivity: 94.3386 cm^3
• Polarizability: 35.334747 Å^3
• Polar Surface Area: 91.62 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: -0.01
• LOG S: -2.98
• Polar Surface Area: 97.6 Å^2
• Rotatable Bonds: 5