N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase ID: 837875
• Molecular Formular: C16H18N6OS
• Molecular Mass: 342.41872
• Monoisotopic Mass: 342.12628023
• SMILES: c12c(c(ccc1nsn2)C)NC(=O)CCc1nn2c(c1)CNCC2
• Canonical SMILES: O=C(Nc1c(C)ccc2c1nsn2)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H18N6OS/c1-10-2-4-13-16(21-24-20-13)15(10)18-14(23)5-3-11-8-12-9-17-6-7-22(12)19-11/h2,4,8,17H,3,5-7,9H2,1H3,(H,18,23)
• InChIKey: WCVWJFCGIDVCRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC Traditional name: N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• Synonyms: N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.972324
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.35681653
• LogD (pH = 7.4): 1.3169929
• Log P: 1.7555162
• Molar Refractivity: 105.4036 cm^3
• Polarizability: 35.925934 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.59
• LOG S: -2.2
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 4