1-[(3-methylphenyl)methyl]-5-[1-(pyrrolidin-1-yl)propan-2-yl]-1H-1,2,4-triazole

• ChemBase ID: 423419
• Molecular Formular: C17H24N4
• Molecular Mass: 284.39926
• Monoisotopic Mass: 284.20009679
• SMILES: n1(c(ncn1)C(CN1CCCC1)C)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)Cn1ncnc1C(CN1CCCC1)C
• InChI: InChI=1S/C17H24N4/c1-14-6-5-7-16(10-14)12-21-17(18-13-19-21)15(2)11-20-8-3-4-9-20/h5-7,10,13,15H,3-4,8-9,11-12H2,1-2H3
• InChIKey: LIDKUXZENJEOQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methylphenyl)methyl]-5-[1-(pyrrolidin-1-yl)propan-2-yl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-[(3-methylphenyl)methyl]-5-[1-(pyrrolidin-1-yl)propan-2-yl]-1,2,4-triazole
• Synonyms: 1-(3-methylbenzyl)-5-(1-methyl-2-pyrrolidin-1-ylethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.07522269
• LogD (pH = 7.4): 1.4913399
• Log P: 3.1528404
• Molar Refractivity: 98.4739 cm^3
• Polarizability: 32.989532 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.83
• LOG S: -2.68
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5