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

• ChemBase ID: 865693
• Molecular Formular: C18H29N7O
• Molecular Mass: 359.46916
• Monoisotopic Mass: 359.24335858
• SMILES: n1(c(nnc1C1CCN(C(=O)CCc2cn(nc2)C)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)CCc1cnn(c1)C)C
• InChI: InChI=1S/C18H29N7O/c1-22(2)13-16-20-21-18(24(16)4)15-7-9-25(10-8-15)17(26)6-5-14-11-19-23(3)12-14/h11-12,15H,5-10,13H2,1-4H3
• InChIKey: CUTHYSRJGUHFSW-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)-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC Traditional name: 1-(4-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
• Synonyms: N,N-dimethyl-1-(4-methyl-5-{1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.3630793
• LogD (pH = 7.4): -0.37542376
• Log P: -0.32408315
• Molar Refractivity: 114.6599 cm^3
• Polarizability: 38.462425 Å^3
• Polar Surface Area: 72.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.2
• LOG S: -2.96
• Polar Surface Area: 72.08 Å^2
• Rotatable Bonds: 6