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

• ChemBase ID: 668627
• Molecular Formular: C17H19N7O3
• Molecular Mass: 369.37786
• Monoisotopic Mass: 369.1549375
• SMILES: n1c(cnn1C)NC(=O)Cn1ncc(c1)c1ccc(OCC(=O)NC)cc1
• Canonical SMILES: CNC(=O)COc1ccc(cc1)c1cnn(c1)CC(=O)Nc1cnn(n1)C
• InChI: InChI=1S/C17H19N7O3/c1-18-17(26)11-27-14-5-3-12(4-6-14)13-7-20-24(9-13)10-16(25)21-15-8-19-23(2)22-15/h3-9H,10-11H2,1-2H3,(H,18,26)(H,21,22,25)
• InChIKey: PGFIMUNICPIIRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.827695
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.044230733
• LogD (pH = 7.4): 0.044124715
• Log P: 0.044279404
• Molar Refractivity: 121.8717 cm^3
• Polarizability: 37.68302 Å^3
• Polar Surface Area: 115.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.08
• LOG S: -3.27
• Polar Surface Area: 115.96 Å^2
• Rotatable Bonds: 7