2-{1-[1-(cyclopropanesulfonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}pyridine

• ChemBase ID: 569559
• Molecular Formular: C15H19N5O2S
• Molecular Mass: 333.40866
• Monoisotopic Mass: 333.12594587
• SMILES: S(=O)(=O)(N1CCC(n2nnc(c2)c2ncccc2)CC1)C1CC1
• Canonical SMILES: O=S(=O)(N1CCC(CC1)n1nnc(c1)c1ccccn1)C1CC1
• InChI: InChI=1S/C15H19N5O2S/c21-23(22,13-4-5-13)19-9-6-12(7-10-19)20-11-15(17-18-20)14-3-1-2-8-16-14/h1-3,8,11-13H,4-7,9-10H2
• InChIKey: ULRGBJNZJSKWMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[1-(cyclopropanesulfonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}pyridine
• IUPAC Traditional name: 2-{1-[1-(cyclopropanesulfonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}pyridine
• Synonyms: 2-{1-[1-(cyclopropylsulfonyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.740159
• LogD (pH = 7.4): 0.74016577
• Log P: 0.7401659
• Molar Refractivity: 96.3358 cm^3
• Polarizability: 34.920624 Å^3
• Polar Surface Area: 80.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.07
• LOG S: -3.0
• Polar Surface Area: 80.98 Å^2
• Rotatable Bonds: 3