3-(1-methyl-1H-pyrrol-2-yl)-N-[(4-phenylmorpholin-2-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 354354
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCC1CN(c2ccccc2)CCO1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCC1OCCN(C1)c1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-24-9-5-8-19(24)17-12-18(23-22-17)20(26)21-13-16-14-25(10-11-27-16)15-6-3-2-4-7-15/h2-9,12,16H,10-11,13-14H2,1H3,(H,21,26)(H,22,23)
• InChIKey: UIQRMLIIQKFSPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-pyrrol-2-yl)-N-[(4-phenylmorpholin-2-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(1-methylpyrrol-2-yl)-N-[(4-phenylmorpholin-2-yl)methyl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-(1-methyl-1H-pyrrol-2-yl)-N-[(4-phenyl-2-morpholinyl)methyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.375264
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.279308
• LogD (pH = 7.4): 2.274954
• Log P: 2.2794156
• Molar Refractivity: 105.1575 cm^3
• Polarizability: 40.293137 Å^3
• Polar Surface Area: 75.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.71
• LOG S: -2.47
• Polar Surface Area: 75.18 Å^2
• Rotatable Bonds: 5