N-methyl-2-[2-(1-{[(1-methyl-1H-indazol-3-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)phenoxy]acetamide

• ChemBase ID: 517454
• Molecular Formular: C22H22N6O3
• Molecular Mass: 418.44848
• Monoisotopic Mass: 418.17533859
• SMILES: c1(nn(c2c1cccc2)C)NC(=O)Cn1ncc(c1)c1c(OCC(=O)NC)cccc1
• Canonical SMILES: CNC(=O)COc1ccccc1c1cnn(c1)CC(=O)Nc1nn(c2c1cccc2)C
• InChI: InChI=1S/C22H22N6O3/c1-23-21(30)14-31-19-10-6-4-7-16(19)15-11-24-28(12-15)13-20(29)25-22-17-8-3-5-9-18(17)27(2)26-22/h3-12H,13-14H2,1-2H3,(H,23,30)(H,25,26,29)
• InChIKey: NCTNBDMQVRHXCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[2-(1-{[(1-methyl-1H-indazol-3-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)phenoxy]acetamide
• IUPAC Traditional name: N-methyl-2-[2-(1-{[(1-methylindazol-3-yl)carbamoyl]methyl}pyrazol-4-yl)phenoxy]acetamide
• Synonyms: 2-(4-{2-[2-(methylamino)-2-oxoethoxy]phenyl}-1H-pyrazol-1-yl)-N-(1-methyl-1H-indazol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.128891
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7388127
• LogD (pH = 7.4): 1.7387798
• Log P: 1.7388574
• Molar Refractivity: 139.2708 cm^3
• Polarizability: 46.046375 Å^3
• Polar Surface Area: 103.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.2
• LOG S: -3.28
• Polar Surface Area: 103.07 Å^2
• Rotatable Bonds: 7