N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase ID: 850636
• Molecular Formular: C16H13N7OS
• Molecular Mass: 351.38572
• Monoisotopic Mass: 351.09022907
• SMILES: n1(c2ncc(C(=O)NCc3c(n[nH]c3)c3sccc3)cc2)cnnc1
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)NCc1c[nH]nc1c1cccs1
• InChI: InChI=1S/C16H13N7OS/c24-16(11-3-4-14(17-6-11)23-9-20-21-10-23)18-7-12-8-19-22-15(12)13-2-1-5-25-13/h1-6,8-10H,7H2,(H,18,24)(H,19,22)
• InChIKey: RXSFUNYSXAQNHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• Synonyms: N-{[3-(2-thienyl)-1H-pyrazol-4-yl]methyl}-6-(4H-1,2,4-triazol-4-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.737249
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0655003
• LogD (pH = 7.4): 1.0659353
• Log P: 1.065941
• Molar Refractivity: 106.3084 cm^3
• Polarizability: 35.68115 Å^3
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.03
• LOG S: -2.64
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 5