1-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]-4-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1H-1,2,3-triazole

• ChemBase ID: 772434
• Molecular Formular: C18H19N7
• Molecular Mass: 333.39036
• Monoisotopic Mass: 333.17019364
• SMILES: n1nn(cc1c1cc(Cn2nccc2)ccc1)CCn1ncc(c1)C
• Canonical SMILES: Cc1cnn(c1)CCn1nnc(c1)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C18H19N7/c1-15-11-20-24(12-15)8-9-25-14-18(21-22-25)17-5-2-4-16(10-17)13-23-7-3-6-19-23/h2-7,10-12,14H,8-9,13H2,1H3
• InChIKey: PQJPJWAHQZFKOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]-4-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1H-1,2,3-triazole
• IUPAC Traditional name: 1-[2-(4-methylpyrazol-1-yl)ethyl]-4-[3-(pyrazol-1-ylmethyl)phenyl]-1,2,3-triazole
• Synonyms: 1-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]-4-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.948397
• LogD (pH = 7.4): 2.9486382
• Log P: 2.9486413
• Molar Refractivity: 129.6322 cm^3
• Polarizability: 37.06331 Å^3
• Polar Surface Area: 66.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.65
• LOG S: -3.04
• Polar Surface Area: 66.35 Å^2
• Rotatable Bonds: 6