2-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 751017
• Molecular Formular: C14H18ClN5O
• Molecular Mass: 307.77862
• Monoisotopic Mass: 307.1199879
• SMILES: c1c(=O)n(ncc1N1CCCCC1)CCn1ncc(c1)Cl
• Canonical SMILES: Clc1cnn(c1)CCn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C14H18ClN5O/c15-12-9-16-19(11-12)6-7-20-14(21)8-13(10-17-20)18-4-2-1-3-5-18/h8-11H,1-7H2
• InChIKey: FTPPDTHZGZYPCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-[2-(4-chloropyrazol-1-yl)ethyl]-5-(piperidin-1-yl)pyridazin-3-one
• Synonyms: 2-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-5-(1-piperidinyl)-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2863035
• LogD (pH = 7.4): 1.286318
• Log P: 1.2863182
• Molar Refractivity: 94.491 cm^3
• Polarizability: 30.718594 Å^3
• Polar Surface Area: 53.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.81
• LOG S: -2.99
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 4