1-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase ID: 574757
• Molecular Formular: C17H28N8O
• Molecular Mass: 360.45722
• Monoisotopic Mass: 360.23860756
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)CCc2nc([nH]n2)C)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)CCc1n[nH]c(n1)C)C
• InChI: InChI=1S/C17H28N8O/c1-12-18-14(20-19-12)7-8-16(26)25-9-5-6-13(10-25)17-22-21-15(24(17)4)11-23(2)3/h13H,5-11H2,1-4H3,(H,18,19,20)
• InChIKey: UZFBDPUSRZEZTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC Traditional name: 1-(3-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• Synonyms: N,N-dimethyl-1-(4-methyl-5-{1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidin-3-yl}-4H-1,2,4-triazol-3-yl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.132263
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5384098
• LogD (pH = 7.4): -0.55855036
• Log P: -0.49959502
• Molar Refractivity: 102.5138 cm^3
• Polarizability: 37.605423 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.71
• LOG S: -2.53
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 6