N-(1-butyl-1H-pyrazol-5-yl)-2-[3-(dimethyl-1,2-oxazol-4-yl)-1H-indazol-1-yl]acetamide

• ChemBase ID: 750542
• Molecular Formular: C21H24N6O2
• Molecular Mass: 392.45426
• Monoisotopic Mass: 392.19607404
• SMILES: c1(nn(c2c1cccc2)CC(=O)Nc1n(ncc1)CCCC)c1c(onc1C)C
• Canonical SMILES: CCCCn1nccc1NC(=O)Cn1nc(c2c1cccc2)c1c(C)noc1C
• InChI: InChI=1S/C21H24N6O2/c1-4-5-12-26-18(10-11-22-26)23-19(28)13-27-17-9-7-6-8-16(17)21(24-27)20-14(2)25-29-15(20)3/h6-11H,4-5,12-13H2,1-3H3,(H,23,28)
• InChIKey: IEQYIVNVMABRGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-butyl-1H-pyrazol-5-yl)-2-[3-(dimethyl-1,2-oxazol-4-yl)-1H-indazol-1-yl]acetamide
• IUPAC Traditional name: N-(2-butylpyrazol-3-yl)-2-[3-(dimethyl-1,2-oxazol-4-yl)indazol-1-yl]acetamide
• Synonyms: N-(1-butyl-1H-pyrazol-5-yl)-2-[3-(3,5-dimethylisoxazol-4-yl)-1H-indazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.053428
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9017727
• LogD (pH = 7.4): 2.9018695
• Log P: 2.9018717
• Molar Refractivity: 133.6287 cm^3
• Polarizability: 43.682537 Å^3
• Polar Surface Area: 90.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.92
• LOG S: -4.55
• Polar Surface Area: 90.77 Å^2
• Rotatable Bonds: 7