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

• ChemBase ID: 421947
• Molecular Formular: C12H15N7
• Molecular Mass: 257.2944
• Monoisotopic Mass: 257.13889352
• SMILES: c1(n2c(nnc2)CCn2nccc2)n(nc(c1)C)C
• Canonical SMILES: Cc1nn(c(c1)n1cnnc1CCn1cccn1)C
• InChI: InChI=1S/C12H15N7/c1-10-8-12(17(2)16-10)19-9-13-15-11(19)4-7-18-6-3-5-14-18/h3,5-6,8-9H,4,7H2,1-2H3
• InChIKey: KFSTVYRMJYVBIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 0.25
• LOG S: -2.6
• Polar Surface Area: 66.35 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.12257005
• LogD (pH = 7.4): -0.11312937
• Log P: -0.113007754
• Molar Refractivity: 104.5132 cm^3
• Polarizability: 26.142628 Å^3
• Polar Surface Area: 66.35 Å^2
• Rotatable Bonds: 4