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

• ChemBase ID: 380251
• Molecular Formular: C18H29N7O
• Molecular Mass: 359.46916
• Monoisotopic Mass: 359.24335858
• SMILES: n1(c(nnc1C1CCN(C(=O)CCCn2nccc2)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)CCCn1cccn1)C
• InChI: InChI=1S/C18H29N7O/c1-22(2)14-16-20-21-18(23(16)3)15-7-12-24(13-8-15)17(26)6-4-10-25-11-5-9-19-25/h5,9,11,15H,4,6-8,10,12-14H2,1-3H3
• InChIKey: NLLMFVYQHLFYSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.441772
• LogD (pH = 7.4): -0.4540839
• Log P: -0.40274286
• Molar Refractivity: 114.2903 cm^3
• Polarizability: 38.542965 Å^3
• Polar Surface Area: 72.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.11
• LOG S: -3.23
• Polar Surface Area: 72.08 Å^2
• Rotatable Bonds: 7