2-[5-methyl-1-(pyridin-3-yl)-1H-pyrrol-2-yl]-1H-1,3-benzodiazole-5-carbonitrile

• ChemBase ID: 654703
• Molecular Formular: C18H13N5
• Molecular Mass: 299.32932
• Monoisotopic Mass: 299.11709544
• SMILES: c1(c2n(c(cc2)C)c2cnccc2)nc2c([nH]1)ccc(C#N)c2
• Canonical SMILES: N#Cc1ccc2c(c1)nc([nH]2)c1ccc(n1c1cccnc1)C
• InChI: InChI=1S/C18H13N5/c1-12-4-7-17(23(12)14-3-2-8-20-11-14)18-21-15-6-5-13(10-19)9-16(15)22-18/h2-9,11H,1H3,(H,21,22)
• InChIKey: MUHACEMLYAQJQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-methyl-1-(pyridin-3-yl)-1H-pyrrol-2-yl]-1H-1,3-benzodiazole-5-carbonitrile
• IUPAC Traditional name: 2-[5-methyl-1-(pyridin-3-yl)pyrrol-2-yl]-1H-1,3-benzodiazole-5-carbonitrile
• Synonyms: 2-(5-methyl-1-pyridin-3-yl-1H-pyrrol-2-yl)-1H-benzimidazole-5-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.860804
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8006191
• LogD (pH = 7.4): 3.0003762
• Log P: 3.0037792
• Molar Refractivity: 108.4144 cm^3
• Polarizability: 35.66789 Å^3
• Polar Surface Area: 70.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.73
• LOG S: -4.83
• Polar Surface Area: 70.29 Å^2
• Rotatable Bonds: 2