N-methyl-2-(methylamino)-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}pyridine-4-carboxamide

• ChemBase ID: 860205
• Molecular Formular: C16H17N5OS
• Molecular Mass: 327.40408
• Monoisotopic Mass: 327.11538119
• SMILES: c1(n[nH]c(c1)CN(C(=O)c1cc(ncc1)NC)C)c1sccc1
• Canonical SMILES: CNc1nccc(c1)C(=O)N(Cc1[nH]nc(c1)c1cccs1)C
• InChI: InChI=1S/C16H17N5OS/c1-17-15-8-11(5-6-18-15)16(22)21(2)10-12-9-13(20-19-12)14-4-3-7-23-14/h3-9H,10H2,1-2H3,(H,17,18)(H,19,20)
• InChIKey: CWRMJXLCBYZESO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(methylamino)-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}pyridine-4-carboxamide
• IUPAC Traditional name: N-methyl-2-(methylamino)-N-{[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl}pyridine-4-carboxamide
• Synonyms: N-methyl-2-(methylamino)-N-{[3-(2-thienyl)-1H-pyrazol-5-yl]methyl}isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.683816
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7912885
• LogD (pH = 7.4): 1.8784397
• Log P: 1.8796834
• Molar Refractivity: 93.1118 cm^3
• Polarizability: 34.94285 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.36
• LOG S: -3.6
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5