4-(2,3-dichlorophenyl)-1-[2-(pyrrolidin-1-yl)ethyl]-1H-1,2,3-triazole

• ChemBase ID: 403336
• Molecular Formular: C14H16Cl2N4
• Molecular Mass: 311.20964
• Monoisotopic Mass: 310.07520189
• SMILES: c1(nnn(c1)CCN1CCCC1)c1c(c(Cl)ccc1)Cl
• Canonical SMILES: Clc1c(Cl)cccc1c1nnn(c1)CCN1CCCC1
• InChI: InChI=1S/C14H16Cl2N4/c15-12-5-3-4-11(14(12)16)13-10-20(18-17-13)9-8-19-6-1-2-7-19/h3-5,10H,1-2,6-9H2
• InChIKey: OMNQEQCMRGVBOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dichlorophenyl)-1-[2-(pyrrolidin-1-yl)ethyl]-1H-1,2,3-triazole
• IUPAC Traditional name: 4-(2,3-dichlorophenyl)-1-[2-(pyrrolidin-1-yl)ethyl]-1,2,3-triazole
• Synonyms: 4-(2,3-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3795176
• LogD (pH = 7.4): 1.8416635
• Log P: 3.685837
• Molar Refractivity: 93.2523 cm^3
• Polarizability: 32.755672 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.14
• LOG S: -3.14
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4