2-{4-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]morpholin-3-yl}-N-(pyridin-4-ylmethyl)acetamide

• ChemBase ID: 475169
• Molecular Formular: C18H22ClN5O3
• Molecular Mass: 391.85198
• Monoisotopic Mass: 391.14111727
• SMILES: N1(C(=O)CCn2ncc(c2)Cl)C(CC(=O)NCc2ccncc2)COCC1
• Canonical SMILES: O=C(CC1COCCN1C(=O)CCn1ncc(c1)Cl)NCc1ccncc1
• InChI: InChI=1S/C18H22ClN5O3/c19-15-11-22-23(12-15)6-3-18(26)24-7-8-27-13-16(24)9-17(25)21-10-14-1-4-20-5-2-14/h1-2,4-5,11-12,16H,3,6-10,13H2,(H,21,25)
• InChIKey: LBJOKUUSXNKOES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]morpholin-3-yl}-N-(pyridin-4-ylmethyl)acetamide
• IUPAC Traditional name: 2-{4-[3-(4-chloropyrazol-1-yl)propanoyl]morpholin-3-yl}-N-(pyridin-4-ylmethyl)acetamide
• Synonyms: 2-{4-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-3-morpholinyl}-N-(4-pyridinylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.646672
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.26934907
• LogD (pH = 7.4): -0.16126834
• Log P: -0.15964708
• Molar Refractivity: 110.8691 cm^3
• Polarizability: 38.614677 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.11
• LOG S: -2.16
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7