5-(4-chlorophenyl)-3-(pyrrolidin-1-yl)-1,2,4-triazine

• ChemBase ID: 577545
• Molecular Formular: C13H13ClN4
• Molecular Mass: 260.72212
• Monoisotopic Mass: 260.08287412
• SMILES: c1(nc(c2ccc(cc2)Cl)cnn1)N1CCCC1
• Canonical SMILES: Clc1ccc(cc1)c1cnnc(n1)N1CCCC1
• InChI: InChI=1S/C13H13ClN4/c14-11-5-3-10(4-6-11)12-9-15-17-13(16-12)18-7-1-2-8-18/h3-6,9H,1-2,7-8H2
• InChIKey: ZGSYSBODZLHFBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-3-(pyrrolidin-1-yl)-1,2,4-triazine
• IUPAC Traditional name: 5-(4-chlorophenyl)-3-(pyrrolidin-1-yl)-1,2,4-triazine
• Synonyms: 5-(4-chlorophenyl)-3-(1-pyrrolidinyl)-1,2,4-triazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8996122
• LogD (pH = 7.4): 2.8997118
• Log P: 2.8997133
• Molar Refractivity: 74.0702 cm^3
• Polarizability: 28.247343 Å^3
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.26
• LOG S: -3.78
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 2