N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(pyrimidin-2-ylsulfanyl)acetamide

• ChemBase ID: 439551
• Molecular Formular: C21H23N5OS
• Molecular Mass: 393.50522
• Monoisotopic Mass: 393.16233138
• SMILES: n1(c2c(cn1)C(NC(=O)CSc1ncccn1)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cccc(c1C)C)CSc1ncccn1
• InChI: InChI=1S/C21H23N5OS/c1-14-6-3-8-18(15(14)2)26-19-9-4-7-17(16(19)12-24-26)25-20(27)13-28-21-22-10-5-11-23-21/h3,5-6,8,10-12,17H,4,7,9,13H2,1-2H3,(H,25,27)
• InChIKey: MPHYITPERLXYNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(pyrimidin-2-ylsulfanyl)acetamide
• IUPAC Traditional name: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(pyrimidin-2-ylsulfanyl)acetamide
• Synonyms: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(2-pyrimidinylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6855955
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5299976
• LogD (pH = 7.4): 3.5301404
• Log P: 3.5301425
• Molar Refractivity: 113.6483 cm^3
• Polarizability: 43.261658 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.07
• LOG S: -6.16
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5