8-chloro-N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}quinoline-2-carboxamide

• ChemBase ID: 377228
• Molecular Formular: C18H20ClN5O2
• Molecular Mass: 373.8367
• Monoisotopic Mass: 373.13055259
• SMILES: c1(n(cnn1)CCCOC)C(NC(=O)c1nc2c(Cl)cccc2cc1)C
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)c1ccc2c(n1)c(Cl)ccc2)C
• InChI: InChI=1S/C18H20ClN5O2/c1-12(17-23-20-11-24(17)9-4-10-26-2)21-18(25)15-8-7-13-5-3-6-14(19)16(13)22-15/h3,5-8,11-12H,4,9-10H2,1-2H3,(H,21,25)
• InChIKey: KRNFTWBLWHPSEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}quinoline-2-carboxamide
• IUPAC Traditional name: 8-chloro-N-{1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}quinoline-2-carboxamide
• Synonyms: 8-chloro-N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}quinoline-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.877483
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7191427
• LogD (pH = 7.4): 1.7192528
• Log P: 1.7192543
• Molar Refractivity: 100.7973 cm^3
• Polarizability: 38.872307 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.27
• LOG S: -3.01
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 7