4-(4-{[4-(3-chlorophenyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)pyridazine

• ChemBase ID: 731158
• Molecular Formular: C19H19ClN6O
• Molecular Mass: 382.84676
• Monoisotopic Mass: 382.13088694
• SMILES: n1nc(cn1CC1CCN(C(=O)c2cnncc2)CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1nnn(c1)CC1CCN(CC1)C(=O)c1ccnnc1
• InChI: InChI=1S/C19H19ClN6O/c20-17-3-1-2-15(10-17)18-13-26(24-23-18)12-14-5-8-25(9-6-14)19(27)16-4-7-21-22-11-16/h1-4,7,10-11,13-14H,5-6,8-9,12H2
• InChIKey: GTQBBPNKFFGMCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[4-(3-chlorophenyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)pyridazine
• IUPAC Traditional name: 4-(4-{[4-(3-chlorophenyl)-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)pyridazine
• Synonyms: 4-[(4-{[4-(3-chlorophenyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)carbonyl]pyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.028376
• LogD (pH = 7.4): 2.0283835
• Log P: 2.0283837
• Molar Refractivity: 115.8046 cm^3
• Polarizability: 39.97158 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.18
• LOG S: -3.0
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 4