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

• ChemBase ID: 518828
• Molecular Formular: C14H20N6
• Molecular Mass: 272.3488
• Monoisotopic Mass: 272.17494467
• SMILES: n1nn(c(n1)C)CCCN1C(c2ncccc2)CCC1
• Canonical SMILES: Cc1nnnn1CCCN1CCCC1c1ccccn1
• InChI: InChI=1S/C14H20N6/c1-12-16-17-18-20(12)11-5-10-19-9-4-7-14(19)13-6-2-3-8-15-13/h2-3,6,8,14H,4-5,7,9-11H2,1H3
• InChIKey: FQJFPGLTASPSQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): -1.6943223
• LogD (pH = 7.4): 0.068011194
• Log P: 0.76040703
• Molar Refractivity: 90.0796 cm^3
• Polarizability: 29.457796 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 0
• Log P: 0.17
• LOG S: -0.33
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5