3-{5-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}benzonitrile

• ChemBase ID: 848798
• Molecular Formular: C22H19N7O
• Molecular Mass: 397.43256
• Monoisotopic Mass: 397.16510826
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cc(n[nH]2)c2n(ccc2)C)C1)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C22H19N7O/c1-28-8-3-6-20(28)18-11-19(26-25-18)22(30)29-9-7-17-16(13-29)21(27-24-17)15-5-2-4-14(10-15)12-23/h2-6,8,10-11H,7,9,13H2,1H3,(H,24,27)(H,25,26)
• InChIKey: AOGKBHVOVNKORI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}benzonitrile
• IUPAC Traditional name: 3-{5-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}benzonitrile
• Synonyms: 3-(5-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.342619
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4009218
• LogD (pH = 7.4): 2.396269
• Log P: 2.4010775
• Molar Refractivity: 114.8752 cm^3
• Polarizability: 44.36828 Å^3
• Polar Surface Area: 106.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.73
• LOG S: -4.7
• Polar Surface Area: 106.39 Å^2
• Rotatable Bonds: 3