N-(2-methyl-1,3-benzothiazol-5-yl)-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase ID: 368167
• Molecular Formular: C18H19N5O2S
• Molecular Mass: 369.44076
• Monoisotopic Mass: 369.12594587
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)Nc1cc2nc(sc2cc1)C
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCCC1)Nc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C18H19N5O2S/c1-12-20-15-8-13(4-5-16(15)26-12)21-17(24)11-23-18(25)9-14(10-19-23)22-6-2-3-7-22/h4-5,8-10H,2-3,6-7,11H2,1H3,(H,21,24)
• InChIKey: KBKFFBOXXJAFKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methyl-1,3-benzothiazol-5-yl)-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC Traditional name: N-(2-methyl-1,3-benzothiazol-5-yl)-2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]acetamide
• Synonyms: N-(2-methyl-1,3-benzothiazol-5-yl)-2-[6-oxo-4-(1-pyrrolidinyl)-1(6H)-pyridazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.67171
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1825125
• LogD (pH = 7.4): 1.1836617
• Log P: 1.1836997
• Molar Refractivity: 101.9661 cm^3
• Polarizability: 38.379795 Å^3
• Polar Surface Area: 77.9 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: 1.65
• LOG S: -3.3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4