(2S)-2-amino-1-{4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-(1H-imidazol-4-yl)propan-1-one

• ChemBase ID: 461658
• Molecular Formular: C20H23ClN6O
• Molecular Mass: 398.88922
• Monoisotopic Mass: 398.16218707
• SMILES: c1(n[nH]c(c1)C1CCN(C(=O)[C@H](Cc2nc[nH]c2)N)CC1)c1c(Cl)cccc1
• Canonical SMILES: O=C([C@H](Cc1c[nH]cn1)N)N1CCC(CC1)c1[nH]nc(c1)c1ccccc1Cl
• InChI: InChI=1S/C20H23ClN6O/c21-16-4-2-1-3-15(16)19-10-18(25-26-19)13-5-7-27(8-6-13)20(28)17(22)9-14-11-23-12-24-14/h1-4,10-13,17H,5-9,22H2,(H,23,24)(H,25,26)/t17-/m0/s1
• InChIKey: LPBAENZSPLSMCX-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-1-{4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-(1H-imidazol-4-yl)propan-1-one
• IUPAC Traditional name: (2S)-2-amino-1-{4-[5-(2-chlorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-3-(1H-imidazol-4-yl)propan-1-one
• Synonyms: (2S)-1-{4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-(1H-imidazol-4-yl)-1-oxopropan-2-amine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.066225
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0015401
• LogD (pH = 7.4): 1.1061679
• Log P: 1.683919
• Molar Refractivity: 109.1054 cm^3
• Polarizability: 43.10498 Å^3
• Polar Surface Area: 103.69 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 3
• Log P: 1.88
• LOG S: -3.71
• Polar Surface Area: 103.69 Å^2