4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-1-phenyl-1H-1,2,3-triazole

• ChemBase ID: 519533
• Molecular Formular: C18H22N6
• Molecular Mass: 322.40748
• Monoisotopic Mass: 322.19059473
• SMILES: n1(nc(cc1C)C)C1CN(Cc2nnn(c2)c2ccccc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C18H22N6/c1-14-10-15(2)24(20-14)18-8-9-22(13-18)11-16-12-23(21-19-16)17-6-4-3-5-7-17/h3-7,10,12,18H,8-9,11,13H2,1-2H3
• InChIKey: LFTJXGHDDZSABE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-1-phenyl-1H-1,2,3-triazole
• IUPAC Traditional name: 4-{[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl}-1-phenyl-1,2,3-triazole
• Synonyms: 4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]methyl}-1-phenyl-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.78236103
• LogD (pH = 7.4): 2.0871923
• Log P: 2.2097714
• Molar Refractivity: 106.0974 cm^3
• Polarizability: 36.378613 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.36
• LOG S: -2.56
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 4