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

• ChemBase ID: 406862
• Molecular Formular: C20H17N5O3
• Molecular Mass: 375.38068
• Monoisotopic Mass: 375.13313943
• SMILES: c1(nn(c2c1cccc2)C)NC(=O)Cn1nc(cc1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Nc1nn(c2c1cccc2)C)Cn1ccc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H17N5O3/c1-24-16-5-3-2-4-14(16)20(23-24)21-19(26)11-25-9-8-15(22-25)13-6-7-17-18(10-13)28-12-27-17/h2-10H,11-12H2,1H3,(H,21,23,26)
• InChIKey: VSZLKOHOSKFJJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.128931
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.010796
• LogD (pH = 7.4): 3.0108175
• Log P: 3.0108957
• Molar Refractivity: 125.399 cm^3
• Polarizability: 41.094696 Å^3
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.81
• LOG S: -4.34
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 4