N-(4-methylpyridin-3-yl)-2-{4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]morpholin-3-yl}acetamide

• ChemBase ID: 728749
• Molecular Formular: C18H24N6O3
• Molecular Mass: 372.42156
• Monoisotopic Mass: 372.19098866
• SMILES: N1(C(CC(=O)Nc2c(ccnc2)C)COCC1)C(=O)CCCn1ncnc1
• Canonical SMILES: O=C(Nc1cnccc1C)CC1COCCN1C(=O)CCCn1cncn1
• InChI: InChI=1S/C18H24N6O3/c1-14-4-5-19-10-16(14)22-17(25)9-15-11-27-8-7-24(15)18(26)3-2-6-23-13-20-12-21-23/h4-5,10,12-13,15H,2-3,6-9,11H2,1H3,(H,22,25)
• InChIKey: FZIQQFVUCSNHIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methylpyridin-3-yl)-2-{4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]morpholin-3-yl}acetamide
• IUPAC Traditional name: N-(4-methylpyridin-3-yl)-2-{4-[4-(1,2,4-triazol-1-yl)butanoyl]morpholin-3-yl}acetamide
• Synonyms: N-(4-methyl-3-pyridinyl)-2-{4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3-morpholinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.721374
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.52916044
• LogD (pH = 7.4): -0.3578816
• Log P: -0.3550335
• Molar Refractivity: 111.9804 cm^3
• Polarizability: 37.569458 Å^3
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.18
• LOG S: -3.07
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 7