4-(1H-pyrazol-4-yl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}butan-1-one

• ChemBase ID: 724547
• Molecular Formular: C19H24N6OS
• Molecular Mass: 384.49846
• Monoisotopic Mass: 384.17323042
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)CCCc2c[nH]nc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1cscn1)CCCc1c[nH]nc1
• InChI: InChI=1S/C19H24N6OS/c26-18(5-1-3-15-9-22-23-10-15)24-7-2-4-16(11-24)19-20-6-8-25(19)12-17-13-27-14-21-17/h6,8-10,13-14,16H,1-5,7,11-12H2,(H,22,23)
• InChIKey: ZZFJLIGZCNBGAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-4-yl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}butan-1-one
• IUPAC Traditional name: 4-(1H-pyrazol-4-yl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}butan-1-one
• Synonyms: 1-[4-(1H-pyrazol-4-yl)butanoyl]-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3182
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.922142
• LogD (pH = 7.4): 1.5375112
• Log P: 1.5633432
• Molar Refractivity: 105.1038 cm^3
• Polarizability: 39.752926 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.64
• LOG S: -2.54
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 7