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

• ChemBase ID: 514081
• Molecular Formular: C17H23ClN4
• Molecular Mass: 318.84432
• Monoisotopic Mass: 318.16112444
• SMILES: n1(c(ncn1)CCC(N1CCCC1)C)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)Cn1ncnc1CCC(N1CCCC1)C
• InChI: InChI=1S/C17H23ClN4/c1-14(21-9-2-3-10-21)7-8-17-19-13-20-22(17)12-15-5-4-6-16(18)11-15/h4-6,11,13-14H,2-3,7-10,12H2,1H3
• InChIKey: MSDBHZZQRLQTRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-chlorophenyl)methyl]-5-[3-(pyrrolidin-1-yl)butyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-[(3-chlorophenyl)methyl]-5-[3-(pyrrolidin-1-yl)butyl]-1,2,4-triazole
• Synonyms: 1-(3-chlorobenzyl)-5-(3-pyrrolidin-1-ylbutyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.0464731
• LogD (pH = 7.4): 1.4030914
• Log P: 3.4057136
• Molar Refractivity: 102.8368 cm^3
• Polarizability: 34.918564 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.18
• LOG S: -3.23
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6