2-methoxy-N-{1-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-phenylacetamide

• ChemBase ID: 493207
• Molecular Formular: C22H25N5O3S
• Molecular Mass: 439.5306
• Monoisotopic Mass: 439.16781069
• SMILES: c1(C(=O)N2CCC(n3c(NC(=O)C(c4ccccc4)OC)ccn3)CC2)c(ncs1)C
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1scnc1C
• InChI: InChI=1S/C22H25N5O3S/c1-15-20(31-14-23-15)22(29)26-12-9-17(10-13-26)27-18(8-11-24-27)25-21(28)19(30-2)16-6-4-3-5-7-16/h3-8,11,14,17,19H,9-10,12-13H2,1-2H3,(H,25,28)
• InChIKey: ZFMFJTQOHVRBKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-{1-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-phenylacetamide
• IUPAC Traditional name: 2-methoxy-N-{2-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]pyrazol-3-yl}-2-phenylacetamide
• Synonyms: 2-methoxy-N-(1-{1-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7076845
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5208086
• LogD (pH = 7.4): 1.5208893
• Log P: 1.5208924
• Molar Refractivity: 129.8658 cm^3
• Polarizability: 44.65349 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.74
• LOG S: -5.57
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 5