N-{[1-(6-cyanopyridine-3-carbonyl)piperidin-3-yl]methyl}-1H-indazole-3-carboxamide

• ChemBase ID: 366535
• Molecular Formular: C21H20N6O2
• Molecular Mass: 388.4225
• Monoisotopic Mass: 388.16477391
• SMILES: c1(n[nH]c2c1cccc2)C(=O)NCC1CN(C(=O)c2cnc(C#N)cc2)CCC1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCCC(C1)CNC(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C21H20N6O2/c22-10-16-8-7-15(12-23-16)21(29)27-9-3-4-14(13-27)11-24-20(28)19-17-5-1-2-6-18(17)25-26-19/h1-2,5-8,12,14H,3-4,9,11,13H2,(H,24,28)(H,25,26)
• InChIKey: YRQKMDNGNHHEGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(6-cyanopyridine-3-carbonyl)piperidin-3-yl]methyl}-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-{[1-(6-cyanopyridine-3-carbonyl)piperidin-3-yl]methyl}-1H-indazole-3-carboxamide
• Synonyms: N-({1-[(6-cyanopyridin-3-yl)carbonyl]piperidin-3-yl}methyl)-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.228328
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3907009
• LogD (pH = 7.4): 1.3845373
• Log P: 1.3907808
• Molar Refractivity: 107.9809 cm^3
• Polarizability: 41.17711 Å^3
• Polar Surface Area: 114.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.04
• LOG S: -3.64
• Polar Surface Area: 114.77 Å^2
• Rotatable Bonds: 4