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

• ChemBase ID: 738453
• Molecular Formular: C18H22N8
• Molecular Mass: 350.42088
• Monoisotopic Mass: 350.19674274
• SMILES: n1(c(nnc1C1CCN(c2nnccc2)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: c1ccc(nn1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C18H22N8/c1-2-16(21-20-7-1)25-9-5-14(6-10-25)18-23-22-17(26(18)15-3-4-15)12-24-11-8-19-13-24/h1-2,7-8,11,13-15H,3-6,9-10,12H2
• InChIKey: HDILUQJLBHHZJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.15700752
• LogD (pH = 7.4): 0.3233251
• Log P: 0.38423628
• Molar Refractivity: 101.8134 cm^3
• Polarizability: 36.521027 Å^3
• Polar Surface Area: 77.55 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: -0.67
• LOG S: -2.49
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 5