2-{2-[4-(6-chloropyridin-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}-6-phenyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 353429
• Molecular Formular: C19H15ClN6O
• Molecular Mass: 378.815
• Monoisotopic Mass: 378.09958681
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCn1nnc(c1)c1cnc(cc1)Cl
• Canonical SMILES: Clc1ccc(cn1)c1nnn(c1)CCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C19H15ClN6O/c20-18-8-6-15(12-21-18)17-13-25(24-22-17)10-11-26-19(27)9-7-16(23-26)14-4-2-1-3-5-14/h1-9,12-13H,10-11H2
• InChIKey: NJQNSKVGSJGPBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[4-(6-chloropyridin-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}-6-phenyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-{2-[4-(6-chloropyridin-3-yl)-1,2,3-triazol-1-yl]ethyl}-6-phenylpyridazin-3-one
• Synonyms: 2-{2-[4-(6-chloropyridin-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}-6-phenylpyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0718863
• LogD (pH = 7.4): 3.071889
• Log P: 3.071889
• Molar Refractivity: 115.4229 cm^3
• Polarizability: 39.84602 Å^3
• Polar Surface Area: 76.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.56
• LOG S: -3.29
• Polar Surface Area: 78.49 Å^2
• Rotatable Bonds: 5