3-{4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridazine

• ChemBase ID: 731816
• Molecular Formular: C16H21N9
• Molecular Mass: 339.39824
• Monoisotopic Mass: 339.19199172
• SMILES: c1(n(c(nn1)C1CCN(c2nnccc2)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1cccnn1)Cn1cncn1
• InChI: InChI=1S/C16H21N9/c1-2-25-15(10-24-12-17-11-19-24)21-22-16(25)13-5-8-23(9-6-13)14-4-3-7-18-20-14/h3-4,7,11-13H,2,5-6,8-10H2,1H3
• InChIKey: PTNGGRDGBFCGMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridazine
• IUPAC Traditional name: 3-{4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyridazine
• Synonyms: 3-{4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.10438745
• LogD (pH = 7.4): -0.088590704
• Log P: -0.08838595
• Molar Refractivity: 109.5768 cm^3
• Polarizability: 34.544243 Å^3
• Polar Surface Area: 90.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.77
• LOG S: -2.33
• Polar Surface Area: 90.44 Å^2
• Rotatable Bonds: 5