2-{[4-(2,3-dichlorophenyl)-1H-1,2,3-triazol-1-yl]methyl}pyridine

• ChemBase ID: 614786
• Molecular Formular: C14H10Cl2N4
• Molecular Mass: 305.162
• Monoisotopic Mass: 304.0282517
• SMILES: c1(nnn(c1)Cc1ncccc1)c1c(c(Cl)ccc1)Cl
• Canonical SMILES: Clc1c(Cl)cccc1c1nnn(c1)Cc1ccccn1
• InChI: InChI=1S/C14H10Cl2N4/c15-12-6-3-5-11(14(12)16)13-9-20(19-18-13)8-10-4-1-2-7-17-10/h1-7,9H,8H2
• InChIKey: NVJMXHFFLNQDDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(2,3-dichlorophenyl)-1H-1,2,3-triazol-1-yl]methyl}pyridine
• IUPAC Traditional name: 2-{[4-(2,3-dichlorophenyl)-1,2,3-triazol-1-yl]methyl}pyridine
• Synonyms: 2-{[4-(2,3-dichlorophenyl)-1H-1,2,3-triazol-1-yl]methyl}pyridine

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7999802
• LogD (pH = 7.4): 3.8490026
• Log P: 3.8496675
• Molar Refractivity: 89.6257 cm^3
• Polarizability: 31.445995 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.57
• LOG S: -2.32
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3