N-[2-(3-methoxyphenyl)-1-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]ethyl]-N,1-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 437521
• Molecular Formular: C23H28N6O3S
• Molecular Mass: 468.57182
• Monoisotopic Mass: 468.19435979
• SMILES: c1(C(=O)N(C(Cc2cc(OC)ccc2)C2CCN(C(=O)c3nsnc3)CC2)C)nn(cc1)C
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccn(n1)C)C)C1CCN(CC1)C(=O)c1nsnc1
• InChI: InChI=1S/C23H28N6O3S/c1-27-10-9-19(25-27)22(30)28(2)21(14-16-5-4-6-18(13-16)32-3)17-7-11-29(12-8-17)23(31)20-15-24-33-26-20/h4-6,9-10,13,15,17,21H,7-8,11-12,14H2,1-3H3
• InChIKey: JKDYDANAERXBPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-methoxyphenyl)-1-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]ethyl]-N,1-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[2-(3-methoxyphenyl)-1-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]ethyl]-N,1-dimethylpyrazole-3-carboxamide
• Synonyms: N-{2-(3-methoxyphenyl)-1-[1-(1,2,5-thiadiazol-3-ylcarbonyl)-4-piperidinyl]ethyl}-N,1-dimethyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.336955
• LogD (pH = 7.4): 2.3369563
• Log P: 2.3369563
• Molar Refractivity: 138.5772 cm^3
• Polarizability: 47.31457 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.26
• LOG S: -3.92
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 6