2-[5-(4-chloro-3-methyl-1H-pyrazol-5-yl)-1-(2,3-dihydro-1H-inden-4-yl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase ID: 370361
• Molecular Formular: C17H17ClN6O
• Molecular Mass: 356.80948
• Monoisotopic Mass: 356.11523687
• SMILES: c1(c2c(c(n[nH]2)C)Cl)n(nc(n1)CC(=O)N)c1c2c(ccc1)CCC2
• Canonical SMILES: NC(=O)Cc1nn(c(n1)c1[nH]nc(c1Cl)C)c1cccc2c1CCC2
• InChI: InChI=1S/C17H17ClN6O/c1-9-15(18)16(22-21-9)17-20-14(8-13(19)25)23-24(17)12-7-3-5-10-4-2-6-11(10)12/h3,5,7H,2,4,6,8H2,1H3,(H2,19,25)(H,21,22)
• InChIKey: BGLAMADHNYXVEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(4-chloro-3-methyl-1H-pyrazol-5-yl)-1-(2,3-dihydro-1H-inden-4-yl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC Traditional name: 2-[5-(4-chloro-5-methyl-2H-pyrazol-3-yl)-1-(2,3-dihydro-1H-inden-4-yl)-1,2,4-triazol-3-yl]acetamide
• Synonyms: 2-[5-(4-chloro-3-methyl-1H-pyrazol-5-yl)-1-(2,3-dihydro-1H-inden-4-yl)-1H-1,2,4-triazol-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.413393
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8256588
• LogD (pH = 7.4): 2.8253129
• Log P: 2.8257227
• Molar Refractivity: 107.3285 cm^3
• Polarizability: 36.820118 Å^3
• Polar Surface Area: 102.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.72
• LOG S: -4.12
• Polar Surface Area: 102.48 Å^2
• Rotatable Bonds: 4