3-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridazine

• ChemBase ID: 825518
• Molecular Formular: C19H20N6O
• Molecular Mass: 348.4017
• Monoisotopic Mass: 348.16985929
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(C(=O)c2nnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1cccnc1)c1cccnn1
• InChI: InChI=1S/C19H20N6O/c26-19(17-6-2-8-22-23-17)25-10-3-5-16(14-25)18-21-9-11-24(18)13-15-4-1-7-20-12-15/h1-2,4,6-9,11-12,16H,3,5,10,13-14H2
• InChIKey: MRDUXLOKZURRNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridazine
• IUPAC Traditional name: 3-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridazine
• Synonyms: 3-({3-[1-(3-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)pyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.19449396
• LogD (pH = 7.4): 0.5910971
• Log P: 0.6203273
• Molar Refractivity: 98.6543 cm^3
• Polarizability: 36.73695 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: -1.14
• LOG S: -0.78
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 4