3-[3-(3-chlorophenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrazine-2-carbonitrile

• ChemBase ID: 708597
• Molecular Formular: C18H15ClN6O
• Molecular Mass: 366.8043
• Monoisotopic Mass: 366.09958681
• SMILES: c12c(n[nH]c2CCN(c2c(C#N)nccn2)C1)COc1cc(Cl)ccc1
• Canonical SMILES: N#Cc1nccnc1N1CCc2c(C1)c(n[nH]2)COc1cccc(c1)Cl
• InChI: InChI=1S/C18H15ClN6O/c19-12-2-1-3-13(8-12)26-11-17-14-10-25(7-4-15(14)23-24-17)18-16(9-20)21-5-6-22-18/h1-3,5-6,8H,4,7,10-11H2,(H,23,24)
• InChIKey: YCJIUTJIYNPDHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(3-chlorophenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrazine-2-carbonitrile
• IUPAC Traditional name: 3-[3-(3-chlorophenoxymethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrazine-2-carbonitrile
• Synonyms: 3-{3-[(3-chlorophenoxy)methyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}pyrazine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.29267
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.494469
• LogD (pH = 7.4): 2.4945114
• Log P: 2.4945126
• Molar Refractivity: 98.7918 cm^3
• Polarizability: 36.64801 Å^3
• Polar Surface Area: 90.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.76
• LOG S: -4.5
• Polar Surface Area: 90.72 Å^2
• Rotatable Bonds: 4