2-[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-1-yl]-N-(1-ethyl-1H-indazol-3-yl)acetamide

• ChemBase ID: 429796
• Molecular Formular: C21H19N5O3
• Molecular Mass: 389.40726
• Monoisotopic Mass: 389.14878949
• SMILES: c1(nn(c2c1cccc2)CC)NC(=O)Cn1nc(cc1)c1cc2c(OCO2)cc1
• Canonical SMILES: CCn1nc(c2c1cccc2)NC(=O)Cn1ccc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H19N5O3/c1-2-26-17-6-4-3-5-15(17)21(24-26)22-20(27)12-25-10-9-16(23-25)14-7-8-18-19(11-14)29-13-28-18/h3-11H,2,12-13H2,1H3,(H,22,24,27)
• InChIKey: GXNUWUDPXDSUFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-1-yl]-N-(1-ethyl-1H-indazol-3-yl)acetamide
• IUPAC Traditional name: 2-[3-(2H-1,3-benzodioxol-5-yl)pyrazol-1-yl]-N-(1-ethylindazol-3-yl)acetamide
• Synonyms: 2-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-1-yl]-N-(1-ethyl-1H-indazol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.127941
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.367604
• LogD (pH = 7.4): 3.3676252
• Log P: 3.3677037
• Molar Refractivity: 130.1476 cm^3
• Polarizability: 42.93775 Å^3
• Polar Surface Area: 83.2 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: 3.34
• LOG S: -4.89
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 5