2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-[4-(3-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 751498
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1CCC(c2[nH]nc(c2)Cc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]nc(c1)Cc1ccccc1)Cn1nc(cc1N)C
• InChI: InChI=1S/C21H26N6O/c1-15-11-20(22)27(25-15)14-21(28)26-9-7-17(8-10-26)19-13-18(23-24-19)12-16-5-3-2-4-6-16/h2-6,11,13,17H,7-10,12,14,22H2,1H3,(H,23,24)
• InChIKey: LOTZVCMJCXZSRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-[4-(3-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(5-amino-3-methylpyrazol-1-yl)-1-[4-(5-benzyl-2H-pyrazol-3-yl)piperidin-1-yl]ethanone
• Synonyms: 1-{2-[4-(3-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-3-methyl-1H-pyrazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.582343
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2710379
• LogD (pH = 7.4): 1.2940632
• Log P: 1.2943645
• Molar Refractivity: 120.9477 cm^3
• Polarizability: 41.159 Å^3
• Polar Surface Area: 92.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.3
• LOG S: -3.92
• Polar Surface Area: 92.83 Å^2
• Rotatable Bonds: 5