3,5-dichloro-4-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}pyridine

• ChemBase ID: 329075
• Molecular Formular: C13H15Cl2N5
• Molecular Mass: 312.1977
• Monoisotopic Mass: 311.07045087
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2c(Cl)cncc2Cl)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C13H15Cl2N5/c1-8-17-13(19-18-8)12-3-2-4-20(12)7-9-10(14)5-16-6-11(9)15/h5-6,12H,2-4,7H2,1H3,(H,17,18,19)
• InChIKey: MACLSGLLZMXFIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-4-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}pyridine
• IUPAC Traditional name: 3,5-dichloro-4-{[2-(5-methyl-2H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl}pyridine
• Synonyms: 3,5-dichloro-4-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.358121
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3256197
• LogD (pH = 7.4): 2.3728426
• Log P: 2.4181712
• Molar Refractivity: 80.7652 cm^3
• Polarizability: 30.549595 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.37
• LOG S: -1.64
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 3