4-[5-(thiophen-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile

• ChemBase ID: 617326
• Molecular Formular: C18H16N4S
• Molecular Mass: 320.41144
• Monoisotopic Mass: 320.10956753
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cscc1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)c1n[nH]c2c1CN(CC2)Cc1cscc1
• InChI: InChI=1S/C18H16N4S/c19-9-13-1-3-15(4-2-13)18-16-11-22(7-5-17(16)20-21-18)10-14-6-8-23-12-14/h1-4,6,8,12H,5,7,10-11H2,(H,20,21)
• InChIKey: VLQANCZKKMQVNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(thiophen-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
• IUPAC Traditional name: 4-[5-(thiophen-3-ylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
• Synonyms: 4-[5-(3-thienylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3655815
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0074575
• LogD (pH = 7.4): 2.7512414
• Log P: 3.3441017
• Molar Refractivity: 93.7898 cm^3
• Polarizability: 36.249065 Å^3
• Polar Surface Area: 55.71 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: 3.41
• LOG S: -3.71
• Polar Surface Area: 55.71 Å^2
• Rotatable Bonds: 3