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

• ChemBase ID: 409215
• Molecular Formular: C20H33N7O
• Molecular Mass: 387.52232
• Monoisotopic Mass: 387.27465871
• SMILES: n1(c(nnc1C1CCN(C(=O)CCc2n[nH]c(c2C)C)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)CCc1n[nH]c(c1C)C)CN(C)C
• InChI: InChI=1S/C20H33N7O/c1-6-27-18(13-25(4)5)23-24-20(27)16-9-11-26(12-10-16)19(28)8-7-17-14(2)15(3)21-22-17/h16H,6-13H2,1-5H3,(H,21,22)
• InChIKey: SVAVGZDENOHORS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.737235
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.53888434
• LogD (pH = 7.4): 0.44513205
• Log P: 0.49594742
• Molar Refractivity: 113.9596 cm^3
• Polarizability: 42.063644 Å^3
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.4
• LOG S: -3.22
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 7