2-[3-(3-methoxyphenyl)-1H-pyrazol-1-yl]-N-(1-methyl-1H-indazol-3-yl)acetamide

• ChemBase ID: 663254
• Molecular Formular: C20H19N5O2
• Molecular Mass: 361.39716
• Monoisotopic Mass: 361.15387487
• SMILES: c1(nn(c2c1cccc2)C)NC(=O)Cn1nc(cc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1ccn(n1)CC(=O)Nc1nn(c2c1cccc2)C
• InChI: InChI=1S/C20H19N5O2/c1-24-18-9-4-3-8-16(18)20(23-24)21-19(26)13-25-11-10-17(22-25)14-6-5-7-15(12-14)27-2/h3-12H,13H2,1-2H3,(H,21,23,26)
• InChIKey: RMLDYIFKSBFGEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.128931
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2299023
• LogD (pH = 7.4): 3.2299128
• Log P: 3.229991
• Molar Refractivity: 126.0953 cm^3
• Polarizability: 41.17103 Å^3
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.21
• LOG S: -4.58
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 5