3-chloro-6-{4-[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyridazine

• ChemBase ID: 578099
• Molecular Formular: C16H22ClN7
• Molecular Mass: 347.84578
• Monoisotopic Mass: 347.16252142
• SMILES: n1n(cc(n1)CN1CCCC1)C1CCN(c2nnc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nn1)N1CCC(CC1)n1nnc(c1)CN1CCCC1
• InChI: InChI=1S/C16H22ClN7/c17-15-3-4-16(20-19-15)23-9-5-14(6-10-23)24-12-13(18-21-24)11-22-7-1-2-8-22/h3-4,12,14H,1-2,5-11H2
• InChIKey: YGSYIAVQPIXHFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-{4-[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyridazine
• IUPAC Traditional name: 3-chloro-6-{4-[4-(pyrrolidin-1-ylmethyl)-1,2,3-triazol-1-yl]piperidin-1-yl}pyridazine
• Synonyms: 3-chloro-6-{4-[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.18470383
• LogD (pH = 7.4): 1.345848
• Log P: 1.5880595
• Molar Refractivity: 108.7155 cm^3
• Polarizability: 35.584343 Å^3
• Polar Surface Area: 62.97 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: 0.84
• LOG S: -1.45
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 4