N-[2-methyl-2-(morpholin-4-yl)propyl]-3-{4-[2-(3-methylphenyl)acetamido]-1H-pyrazol-1-yl}benzamide

• ChemBase ID: 580041
• Molecular Formular: C27H33N5O3
• Molecular Mass: 475.58262
• Monoisotopic Mass: 475.25833994
• SMILES: n1(ncc(c1)NC(=O)Cc1cc(ccc1)C)c1cc(C(=O)NCC(N2CCOCC2)(C)C)ccc1
• Canonical SMILES: O=C(Cc1cccc(c1)C)Nc1cnn(c1)c1cccc(c1)C(=O)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C27H33N5O3/c1-20-6-4-7-21(14-20)15-25(33)30-23-17-29-32(18-23)24-9-5-8-22(16-24)26(34)28-19-27(2,3)31-10-12-35-13-11-31/h4-9,14,16-18H,10-13,15,19H2,1-3H3,(H,28,34)(H,30,33)
• InChIKey: DXJFRWXATXTKTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methyl-2-(morpholin-4-yl)propyl]-3-{4-[2-(3-methylphenyl)acetamido]-1H-pyrazol-1-yl}benzamide
• IUPAC Traditional name: N-[2-methyl-2-(morpholin-4-yl)propyl]-3-{4-[2-(3-methylphenyl)acetamido]pyrazol-1-yl}benzamide
• Synonyms: N-[2-methyl-2-(4-morpholinyl)propyl]-3-(4-{[(3-methylphenyl)acetyl]amino}-1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.66494
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.075726
• LogD (pH = 7.4): 3.1509185
• Log P: 3.2161481
• Molar Refractivity: 139.1715 cm^3
• Polarizability: 52.698135 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.73
• LOG S: -5.9
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 8