8-chloro-2-{[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}quinoline

• ChemBase ID: 457268
• Molecular Formular: C19H21ClN4
• Molecular Mass: 340.84984
• Monoisotopic Mass: 340.14547437
• SMILES: c12c(n[nH]c1CCN(C2)Cc1nc2c(Cl)cccc2cc1)C(C)C
• Canonical SMILES: CC(c1n[nH]c2c1CN(CC2)Cc1ccc2c(n1)c(Cl)ccc2)C
• InChI: InChI=1S/C19H21ClN4/c1-12(2)18-15-11-24(9-8-17(15)22-23-18)10-14-7-6-13-4-3-5-16(20)19(13)21-14/h3-7,12H,8-11H2,1-2H3,(H,22,23)
• InChIKey: BIDJRDZOXMVPLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-{[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}quinoline
• IUPAC Traditional name: 8-chloro-2-({3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)quinoline
• Synonyms: 8-chloro-2-[(3-isopropyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)methyl]quinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.730849
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3468726
• LogD (pH = 7.4): 3.7361848
• Log P: 3.8925514
• Molar Refractivity: 98.195 cm^3
• Polarizability: 38.766785 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.05
• LOG S: -3.28
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3