1-{[4-(6-chloropyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}cyclopentane-1-carboxylic acid

• ChemBase ID: 474483
• Molecular Formular: C14H15ClN4O2
• Molecular Mass: 306.7475
• Monoisotopic Mass: 306.08835342
• SMILES: n1nc(cn1CC1(C(=O)O)CCCC1)c1cnc(cc1)Cl
• Canonical SMILES: Clc1ccc(cn1)c1nnn(c1)CC1(CCCC1)C(=O)O
• InChI: InChI=1S/C14H15ClN4O2/c15-12-4-3-10(7-16-12)11-8-19(18-17-11)9-14(13(20)21)5-1-2-6-14/h3-4,7-8H,1-2,5-6,9H2,(H,20,21)
• InChIKey: UMANFPCPZBFROZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(6-chloropyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-{[4-(6-chloropyridin-3-yl)-1,2,3-triazol-1-yl]methyl}cyclopentane-1-carboxylic acid
• Synonyms: 1-{[4-(6-chloropyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}cyclopentanecarboxylic acid

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.863168
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2578412
• LogD (pH = 7.4): -0.33307135
• Log P: 2.8992631
• Molar Refractivity: 89.0511 cm^3
• Polarizability: 30.953217 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 1.66
• LOG S: -2.46