N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 488345
• Molecular Formular: C21H18N6O
• Molecular Mass: 370.40722
• Monoisotopic Mass: 370.15420923
• SMILES: [nH]1c(c(c2c1ccc(C#N)c2)CCNC(=O)c1ccc(n2cnnc2)cc1)C
• Canonical SMILES: N#Cc1ccc2c(c1)c(CCNC(=O)c1ccc(cc1)n1cnnc1)c([nH]2)C
• InChI: InChI=1S/C21H18N6O/c1-14-18(19-10-15(11-22)2-7-20(19)26-14)8-9-23-21(28)16-3-5-17(6-4-16)27-12-24-25-13-27/h2-7,10,12-13,26H,8-9H2,1H3,(H,23,28)
• InChIKey: BOOPIILDBKVTCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.33572
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0176926
• LogD (pH = 7.4): 2.017827
• Log P: 2.017829
• Molar Refractivity: 119.5231 cm^3
• Polarizability: 41.445316 Å^3
• Polar Surface Area: 99.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.91
• LOG S: -3.8
• Polar Surface Area: 99.39 Å^2
• Rotatable Bonds: 5