3-chloro-6-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase ID: 679585
• Molecular Formular: C16H13ClN6OS
• Molecular Mass: 372.83202
• Monoisotopic Mass: 372.05600775
• SMILES: c12n(nc(c1Cl)C(=O)NCc1c(n[nH]c1)c1sccc1)cc(cn2)C
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)C(=O)NCc1c[nH]nc1c1cccs1
• InChI: InChI=1S/C16H13ClN6OS/c1-9-5-18-15-12(17)14(22-23(15)8-9)16(24)19-6-10-7-20-21-13(10)11-3-2-4-25-11/h2-5,7-8H,6H2,1H3,(H,19,24)(H,20,21)
• InChIKey: XYKGIAWAXRBKHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: 3-chloro-6-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide
• Synonyms: 3-chloro-6-methyl-N-{[3-(2-thienyl)-1H-pyrazol-4-yl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.056081
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.069461
• LogD (pH = 7.4): 3.069401
• Log P: 3.0694861
• Molar Refractivity: 107.1768 cm^3
• Polarizability: 36.830334 Å^3
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.16
• LOG S: -2.91
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 4