2-amino-1-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 790478
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 298.17936134
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)CN)CCC1
• Canonical SMILES: NCC(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)C
• InChI: InChI=1S/C17H22N4O/c1-12-4-6-13(7-5-12)15-10-19-20-17(15)14-3-2-8-21(11-14)16(22)9-18/h4-7,10,14H,2-3,8-9,11,18H2,1H3,(H,19,20)
• InChIKey: ISKYFMHSPBMOFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.406337
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3754286
• LogD (pH = 7.4): 0.30872133
• Log P: 1.112558
• Molar Refractivity: 88.1251 cm^3
• Polarizability: 34.761475 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 2
• Log P: 2.06
• LOG S: -3.14