3-{1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-2-yl}pyridine

• ChemBase ID: 324003
• Molecular Formular: C18H19N5
• Molecular Mass: 305.37696
• Monoisotopic Mass: 305.16404563
• SMILES: n1n(cc(n1)CN1C(c2cnccc2)CCC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)n1nnc(c1)CN1CCCC1c1cccnc1
• InChI: InChI=1S/C18H19N5/c1-2-7-17(8-3-1)23-14-16(20-21-23)13-22-11-5-9-18(22)15-6-4-10-19-12-15/h1-4,6-8,10,12,14,18H,5,9,11,13H2
• InChIKey: YEMPFQNIUMNNJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-2-yl}pyridine
• IUPAC Traditional name: 3-{1-[(1-phenyl-1,2,3-triazol-4-yl)methyl]pyrrolidin-2-yl}pyridine
• Synonyms: 3-{1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-2-pyrrolidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2933184
• LogD (pH = 7.4): 2.5623355
• Log P: 2.6734223
• Molar Refractivity: 90.4641 cm^3
• Polarizability: 35.24206 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.71
• LOG S: -0.58
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4