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

• ChemBase ID: 581540
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: c1(n(c(=O)[nH]n1)CCc1ccc(cc1)OC)c1c(n(nc1)C)C
• Canonical SMILES: COc1ccc(cc1)CCn1c(=O)[nH]nc1c1cnn(c1C)C
• InChI: InChI=1S/C16H19N5O2/c1-11-14(10-17-20(11)2)15-18-19-16(22)21(15)9-8-12-4-6-13(23-3)7-5-12/h4-7,10H,8-9H2,1-3H3,(H,19,22)
• InChIKey: LHSRCNHNRXJVET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.787634
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0007741
• LogD (pH = 7.4): 1.999234
• Log P: 2.0008764
• Molar Refractivity: 98.6167 cm^3
• Polarizability: 32.492252 Å^3
• Polar Surface Area: 71.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.98
• LOG S: -3.18
• Polar Surface Area: 77.73 Å^2
• Rotatable Bonds: 5