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

• ChemBase ID: 579379
• Molecular Formular: C19H24N6OS
• Molecular Mass: 384.49846
• Monoisotopic Mass: 384.17323042
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCc2cn(nc2)C)CC1)Cc1ncsc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1cscn1)CCc1cnn(c1)C
• InChI: InChI=1S/C19H24N6OS/c1-23-11-15(10-22-23)2-3-18(26)24-7-4-16(5-8-24)19-20-6-9-25(19)12-17-13-27-14-21-17/h6,9-11,13-14,16H,2-5,7-8,12H2,1H3
• InChIKey: XYVWZEIDWCGNLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.43138048
• LogD (pH = 7.4): 1.0591488
• Log P: 1.0865431
• Molar Refractivity: 115.8728 cm^3
• Polarizability: 39.674477 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.04
• LOG S: -3.35
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 6