N,1,3-trimethyl-N-{1-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-yl]-2-phenylethyl}-1H-pyrazole-5-carboxamide

• ChemBase ID: 387230
• Molecular Formular: C24H30N6O2S
• Molecular Mass: 466.599
• Monoisotopic Mass: 466.21509523
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)c3c(nns3)C)CC2)Cc2ccccc2)C)n(nc(c1)C)C
• Canonical SMILES: Cc1cc(n(n1)C)C(=O)N(C(C1CCN(CC1)C(=O)c1snnc1C)Cc1ccccc1)C
• InChI: InChI=1S/C24H30N6O2S/c1-16-14-21(29(4)26-16)23(31)28(3)20(15-18-8-6-5-7-9-18)19-10-12-30(13-11-19)24(32)22-17(2)25-27-33-22/h5-9,14,19-20H,10-13,15H2,1-4H3
• InChIKey: VFHIBRAPMSKJOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1,3-trimethyl-N-{1-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-yl]-2-phenylethyl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N,2,5-trimethyl-N-{1-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-yl]-2-phenylethyl}pyrazole-3-carboxamide
• Synonyms: N,1,3-trimethyl-N-(1-{1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-4-piperidinyl}-2-phenylethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2442732
• LogD (pH = 7.4): 2.2443924
• Log P: 2.2443938
• Molar Refractivity: 141.2244 cm^3
• Polarizability: 48.272045 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.15
• LOG S: -5.06
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 6