N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-2-{4-[3-(pyridin-3-yl)propanoyl]morpholin-3-yl}acetamide

• ChemBase ID: 364794
• Molecular Formular: C20H28N6O3
• Molecular Mass: 400.47472
• Monoisotopic Mass: 400.22228879
• SMILES: n1c(n(nc1C)CCNC(=O)CC1N(C(=O)CCc2cnccc2)CCOC1)C
• Canonical SMILES: O=C(CC1COCCN1C(=O)CCc1cccnc1)NCCn1nc(nc1C)C
• InChI: InChI=1S/C20H28N6O3/c1-15-23-16(2)26(24-15)9-8-22-19(27)12-18-14-29-11-10-25(18)20(28)6-5-17-4-3-7-21-13-17/h3-4,7,13,18H,5-6,8-12,14H2,1-2H3,(H,22,27)
• InChIKey: KIFKOIMVIHGBEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-2-{4-[3-(pyridin-3-yl)propanoyl]morpholin-3-yl}acetamide
• IUPAC Traditional name: N-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-2-{4-[3-(pyridin-3-yl)propanoyl]morpholin-3-yl}acetamide
• Synonyms: N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-2-{4-[3-(3-pyridinyl)propanoyl]-3-morpholinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.190038
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.46712965
• LogD (pH = 7.4): -0.37489742
• Log P: -0.37355402
• Molar Refractivity: 118.9045 cm^3
• Polarizability: 41.16438 Å^3
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.93
• LOG S: -1.33
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 8