2-[3-(2-methylphenyl)-1H-pyrazol-1-yl]-N-(1-propyl-1H-indazol-3-yl)acetamide

• ChemBase ID: 612079
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: c1(nn(c2c1cccc2)CCC)NC(=O)Cn1nc(cc1)c1c(C)cccc1
• Canonical SMILES: CCCn1nc(c2c1cccc2)NC(=O)Cn1ccc(n1)c1ccccc1C
• InChI: InChI=1S/C22H23N5O/c1-3-13-27-20-11-7-6-10-18(20)22(25-27)23-21(28)15-26-14-12-19(24-26)17-9-5-4-8-16(17)2/h4-12,14H,3,13,15H2,1-2H3,(H,23,25,28)
• InChIKey: BRRULUVYWVQMBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-methylphenyl)-1H-pyrazol-1-yl]-N-(1-propyl-1H-indazol-3-yl)acetamide
• IUPAC Traditional name: 2-[3-(2-methylphenyl)pyrazol-1-yl]-N-(1-propylindazol-3-yl)acetamide
• Synonyms: 2-[3-(2-methylphenyl)-1H-pyrazol-1-yl]-N-(1-propyl-1H-indazol-3-yl)acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -5.75
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 4.48

JChem

• Molar Refractivity: 133.9459 cm^3
• Polarizability: 44.137897 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.127888
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7803125
• LogD (pH = 7.4): 4.7803354
• Log P: 4.780414