1-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-2-methyl-4-phenylpiperazine

• ChemBase ID: 570943
• Molecular Formular: C20H26N6
• Molecular Mass: 350.46064
• Monoisotopic Mass: 350.22189486
• SMILES: n1(n2cnnc2)c(cc(c1C)CN1C(CN(CC1)c1ccccc1)C)C
• Canonical SMILES: CC1CN(CCN1Cc1cc(n(c1C)n1cnnc1)C)c1ccccc1
• InChI: InChI=1S/C20H26N6/c1-16-11-19(18(3)26(16)25-14-21-22-15-25)13-23-9-10-24(12-17(23)2)20-7-5-4-6-8-20/h4-8,11,14-15,17H,9-10,12-13H2,1-3H3
• InChIKey: KNEWKKOMGZPHIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-2-methyl-4-phenylpiperazine
• IUPAC Traditional name: 1-{[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl}-2-methyl-4-phenylpiperazine
• Synonyms: 1-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-2-methyl-4-phenylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0344976
• LogD (pH = 7.4): 0.7384674
• Log P: 1.5453806
• Molar Refractivity: 111.0767 cm^3
• Polarizability: 39.655098 Å^3
• Polar Surface Area: 42.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.36
• LOG S: -3.62
• Polar Surface Area: 42.12 Å^2
• Rotatable Bonds: 4