4-[(1-benzylpyrrolidin-3-yl)methyl]-4H-1,2,4-triazole

• ChemBase ID: 459031
• Molecular Formular: C14H18N4
• Molecular Mass: 242.31952
• Monoisotopic Mass: 242.1531466
• SMILES: n1(cnnc1)CC1CN(Cc2ccccc2)CC1
• Canonical SMILES: c1ccc(cc1)CN1CCC(C1)Cn1cnnc1
• InChI: InChI=1S/C14H18N4/c1-2-4-13(5-3-1)8-17-7-6-14(9-17)10-18-11-15-16-12-18/h1-5,11-12,14H,6-10H2
• InChIKey: ZNUMSTKZPOBPNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-benzylpyrrolidin-3-yl)methyl]-4H-1,2,4-triazole
• IUPAC Traditional name: 4-[(1-benzylpyrrolidin-3-yl)methyl]-1,2,4-triazole
• Synonyms: 4-[(1-benzylpyrrolidin-3-yl)methyl]-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -2.3968856
• LogD (pH = 7.4): -0.96510875
• Log P: 0.92686826
• Molar Refractivity: 74.3076 cm^3
• Polarizability: 27.624886 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0

供应商提供(Chembridge)

• Log P: 0.98
• LOG S: -0.8
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0