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

• ChemBase ID: 425811
• Molecular Formular: C22H20N4O3
• Molecular Mass: 388.4192
• Monoisotopic Mass: 388.15354052
• SMILES: c1(n(nc(c1)C)C)NC(=O)Cn1c2c(cc1)cc(c1cc3c(OCO3)cc1)cc2
• Canonical SMILES: O=C(Nc1cc(nn1C)C)Cn1ccc2c1ccc(c2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H20N4O3/c1-14-9-21(25(2)24-14)23-22(27)12-26-8-7-17-10-15(3-5-18(17)26)16-4-6-19-20(11-16)29-13-28-19/h3-11H,12-13H2,1-2H3,(H,23,27)
• InChIKey: ZDXMPDRIEFEUQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(2H-1,3-benzodioxol-5-yl)-1H-indol-1-yl]-N-(1,3-dimethyl-1H-pyrazol-5-yl)acetamide
• IUPAC Traditional name: 2-[5-(2H-1,3-benzodioxol-5-yl)indol-1-yl]-N-(2,5-dimethylpyrazol-3-yl)acetamide
• Synonyms: 2-[5-(1,3-benzodioxol-5-yl)-1H-indol-1-yl]-N-(1,3-dimethyl-1H-pyrazol-5-yl)acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.61
• LOG S: -5.12
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 120.0544 cm^3
• Polarizability: 43.751217 Å^3
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.104131
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.126275
• LogD (pH = 7.4): 3.1269398
• Log P: 3.126949