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

• ChemBase ID: 711830
• Molecular Formular: C20H29N5
• Molecular Mass: 339.47776
• Monoisotopic Mass: 339.24229595
• SMILES: n1(c(nnc1)CNC1CN(Cc2ccccc2)CC1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)n1cnnc1CNC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C20H29N5/c1-3-7-17(8-4-1)14-24-12-11-18(15-24)21-13-20-23-22-16-25(20)19-9-5-2-6-10-19/h1,3-4,7-8,16,18-19,21H,2,5-6,9-15H2
• InChIKey: YAASRZBTSRPXAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.54369974
• LogD (pH = 7.4): 1.2244772
• Log P: 2.2401056
• Molar Refractivity: 102.9132 cm^3
• Polarizability: 39.47937 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: 2.3
• LOG S: -2.63
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 6