N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-3-(pyridin-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 395742
• Molecular Formular: C21H18N6O
• Molecular Mass: 370.40722
• Monoisotopic Mass: 370.15420923
• SMILES: c1(cc(n[nH]1)c1ncccc1)C(=O)NCCc1c([nH]c2c1cc(C#N)cc2)C
• Canonical SMILES: N#Cc1ccc2c(c1)c(CCNC(=O)c1[nH]nc(c1)c1ccccn1)c([nH]2)C
• InChI: InChI=1S/C21H18N6O/c1-13-15(16-10-14(12-22)5-6-17(16)25-13)7-9-24-21(28)20-11-19(26-27-20)18-4-2-3-8-23-18/h2-6,8,10-11,25H,7,9H2,1H3,(H,24,28)(H,26,27)
• InChIKey: NLTSZRRZJZWIMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-3-(pyridin-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-5-(pyridin-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.858699
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.6403503
• LogD (pH = 7.4): 2.6260765
• Log P: 2.6405547
• Molar Refractivity: 107.1587 cm^3
• Polarizability: 42.13108 Å^3
• Polar Surface Area: 110.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.61
• LOG S: -3.54
• Polar Surface Area: 110.25 Å^2
• Rotatable Bonds: 5