4-(3-chloro-1-benzothiophen-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 407757
• Molecular Formular: C14H12ClN3S
• Molecular Mass: 289.78318
• Monoisotopic Mass: 289.04404608
• SMILES: c1(sc2c(c1Cl)cccc2)C1c2nc[nH]c2CCN1
• Canonical SMILES: Clc1c(sc2c1cccc2)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C14H12ClN3S/c15-11-8-3-1-2-4-10(8)19-14(11)13-12-9(5-6-16-13)17-7-18-12/h1-4,7,13,16H,5-6H2,(H,17,18)
• InChIKey: KMEZCNWUQJYLMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chloro-1-benzothiophen-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 4-(3-chloro-1-benzothiophen-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 4-(3-chloro-1-benzothien-2-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.933277
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5103296
• LogD (pH = 7.4): 2.6658082
• Log P: 2.774723
• Molar Refractivity: 77.323 cm^3
• Polarizability: 31.029085 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.77
• LOG S: -2.67
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1