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

• ChemBase ID: 343842
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NC(CN1CCOCC1)(C)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C19H26N4O3/c1-19(2,13-23-7-9-26-10-8-23)21-18(24)16-12-20-22-17(16)14-5-4-6-15(11-14)25-3/h4-6,11-12H,7-10,13H2,1-3H3,(H,20,22)(H,21,24)
• InChIKey: LLNNADZSKBQFOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.718784
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.47632
• LogD (pH = 7.4): 1.6394178
• Log P: 1.7244463
• Molar Refractivity: 101.0985 cm^3
• Polarizability: 39.663315 Å^3
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.67
• LOG S: -2.39
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 6