N-[2-methyl-1-(morpholin-4-yl)propan-2-yl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 640980
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NC(CN1CCOCC1)(C)C
• Canonical SMILES: O=C(c1cc([nH]n1)COc1ccccc1)NC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C19H26N4O3/c1-19(2,14-23-8-10-25-11-9-23)20-18(24)17-12-15(21-22-17)13-26-16-6-4-3-5-7-16/h3-7,12H,8-11,13-14H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: DQKSLXKHZCKWTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methyl-1-(morpholin-4-yl)propan-2-yl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[2-methyl-1-(morpholin-4-yl)propan-2-yl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• Synonyms: N-(1,1-dimethyl-2-morpholin-4-ylethyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.105552
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7294116
• LogD (pH = 7.4): 1.6683239
• Log P: 1.7216952
• Molar Refractivity: 100.4524 cm^3
• Polarizability: 38.320995 Å^3
• Polar Surface Area: 79.48 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: -0.09
• LOG S: -3.05
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 7