N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase ID: 435546
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: n1c(n(nc1C)CCCNC(=O)C(N1CCOCC1)c1cnccc1)C
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C18H26N6O2/c1-14-21-15(2)24(22-14)8-4-7-20-18(25)17(16-5-3-6-19-13-16)23-9-11-26-12-10-23/h3,5-6,13,17H,4,7-12H2,1-2H3,(H,20,25)
• InChIKey: BYKUHLXZRGGEJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.925626
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.3154932
• LogD (pH = 7.4): -0.19267018
• Log P: -0.19087014
• Molar Refractivity: 110.1641 cm^3
• Polarizability: 37.764263 Å^3
• Polar Surface Area: 85.17 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: -0.81
• LOG S: -1.13
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7