1-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)-1H-1,2,3-triazole

• ChemBase ID: 347830
• Molecular Formular: C14H18N6S
• Molecular Mass: 302.39792
• Monoisotopic Mass: 302.13136561
• SMILES: c1(c(n(nc1C)CCC)C)Cn1nnc(c1)c1nccs1
• Canonical SMILES: CCCn1nc(c(c1C)Cn1nnc(c1)c1nccs1)C
• InChI: InChI=1S/C14H18N6S/c1-4-6-20-11(3)12(10(2)17-20)8-19-9-13(16-18-19)14-15-5-7-21-14/h5,7,9H,4,6,8H2,1-3H3
• InChIKey: FSAGSPIWJYOXMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)-1H-1,2,3-triazole
• IUPAC Traditional name: 1-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)-1,2,3-triazole
• Synonyms: 1-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4503095
• LogD (pH = 7.4): 2.452214
• Log P: 2.4522383
• Molar Refractivity: 115.7862 cm^3
• Polarizability: 31.48323 Å^3
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.34
• LOG S: -3.4
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 5