1-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-1H-1,2,3-triazole

• ChemBase ID: 441305
• Molecular Formular: C16H23N7
• Molecular Mass: 313.40072
• Monoisotopic Mass: 313.20149377
• SMILES: c1(nnn(c1)C(c1c([nH]nc1C)C)C)c1n[nH]c(c1)CC(C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)c1nnn(c1)C(c1c(C)n[nH]c1C)C)C
• InChI: InChI=1S/C16H23N7/c1-9(2)6-13-7-14(20-19-13)15-8-23(22-21-15)12(5)16-10(3)17-18-11(16)4/h7-9,12H,6H2,1-5H3,(H,17,18)(H,19,20)
• InChIKey: FIFBGQCUJJDNJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-1H-1,2,3-triazole
• IUPAC Traditional name: 1-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-1,2,3-triazole
• Synonyms: 1-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(5-isobutyl-1H-pyrazol-3-yl)-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.298547
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9705014
• LogD (pH = 7.4): 2.973136
• Log P: 2.973175
• Molar Refractivity: 102.6813 cm^3
• Polarizability: 34.846104 Å^3
• Polar Surface Area: 88.07 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: 2.63
• LOG S: -3.73
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 5