4-[(1R)-1-(4-chlorophenyl)ethyl]-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 555249
• Molecular Formular: C17H20ClN5O
• Molecular Mass: 345.8266
• Monoisotopic Mass: 345.13563797
• SMILES: n1(c(=O)[nH]nc1CCc1c([nH]nc1C)C)[C@@H](c1ccc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(cc1)[C@H](n1c(CCc2c(C)n[nH]c2C)n[nH]c1=O)C
• InChI: InChI=1S/C17H20ClN5O/c1-10-15(11(2)20-19-10)8-9-16-21-22-17(24)23(16)12(3)13-4-6-14(18)7-5-13/h4-7,12H,8-9H2,1-3H3,(H,19,20)(H,22,24)/t12-/m1/s1
• InChIKey: GTINPWUKSXIUON-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1R)-1-(4-chlorophenyl)ethyl]-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-[(1R)-1-(4-chlorophenyl)ethyl]-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2H-1,2,4-triazol-3-one
• Synonyms: 4-[(1R)-1-(4-chlorophenyl)ethyl]-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: 3.1
• LOG S: -4.37
• Polar Surface Area: 79.36 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 10.236469
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3192058
• LogD (pH = 7.4): 3.3223026
• Log P: 3.3229344
• Molar Refractivity: 94.65 cm^3
• Polarizability: 35.456562 Å^3
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 5