1-benzyl-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}pyrrolidin-3-amine

• ChemBase ID: 522531
• Molecular Formular: C20H23N5
• Molecular Mass: 333.43012
• Monoisotopic Mass: 333.19534576
• SMILES: n1(ncnc1)c1ccc(CNC2CN(Cc3ccccc3)CC2)cc1
• Canonical SMILES: c1ccc(cc1)CN1CCC(C1)NCc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C20H23N5/c1-2-4-18(5-3-1)13-24-11-10-19(14-24)22-12-17-6-8-20(9-7-17)25-16-21-15-23-25/h1-9,15-16,19,22H,10-14H2
• InChIKey: XVMTYNBZIQRRCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}pyrrolidin-3-amine
• IUPAC Traditional name: 1-benzyl-N-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}pyrrolidin-3-amine
• Synonyms: 1-benzyl-N-[4-(1H-1,2,4-triazol-1-yl)benzyl]pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4341666
• LogD (pH = 7.4): 0.54112035
• Log P: 2.6222131
• Molar Refractivity: 102.0401 cm^3
• Polarizability: 39.531204 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.2
• LOG S: -3.35
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 6