N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase ID: 507646
• Molecular Formular: C18H22N6OS
• Molecular Mass: 370.47188
• Monoisotopic Mass: 370.15758035
• SMILES: c12c(NC(=O)N3C(CCn4nccc4)CCCC3)c(ccc1nsn2)C
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)Nc1c(C)ccc2c1nsn2
• InChI: InChI=1S/C18H22N6OS/c1-13-6-7-15-17(22-26-21-15)16(13)20-18(25)24-11-3-2-5-14(24)8-12-23-10-4-9-19-23/h4,6-7,9-10,14H,2-3,5,8,11-12H2,1H3,(H,20,25)
• InChIKey: DLDXKDFBEWXYPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• Synonyms: N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.420796
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1813502
• LogD (pH = 7.4): 3.181446
• Log P: 3.181487
• Molar Refractivity: 114.5847 cm^3
• Polarizability: 39.301674 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.33
• LOG S: -3.89
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4