2-[4-(6-chloroquinolin-2-yl)-1H-pyrazol-1-yl]-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide

• ChemBase ID: 494640
• Molecular Formular: C17H14ClN7O
• Molecular Mass: 367.79236
• Monoisotopic Mass: 367.09483578
• SMILES: n1c(cnn1C)NC(=O)Cn1ncc(c1)c1nc2c(cc(cc2)Cl)cc1
• Canonical SMILES: O=C(Nc1cnn(n1)C)Cn1ncc(c1)c1ccc2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C17H14ClN7O/c1-24-19-8-16(23-24)22-17(26)10-25-9-12(7-20-25)15-4-2-11-6-13(18)3-5-14(11)21-15/h2-9H,10H2,1H3,(H,22,23,26)
• InChIKey: YBNVZLNJOLYMDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(6-chloroquinolin-2-yl)-1H-pyrazol-1-yl]-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide
• IUPAC Traditional name: 2-[4-(6-chloroquinolin-2-yl)pyrazol-1-yl]-N-(2-methyl-1,2,3-triazol-4-yl)acetamide
• Synonyms: 2-[4-(6-chloroquinolin-2-yl)-1H-pyrazol-1-yl]-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.827722
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.454584
• LogD (pH = 7.4): 2.454627
• Log P: 2.4547837
• Molar Refractivity: 120.9591 cm^3
• Polarizability: 38.72221 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.38
• LOG S: -3.92
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 4