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

• ChemBase ID: 495246
• Molecular Formular: C18H18N6O
• Molecular Mass: 334.37512
• Monoisotopic Mass: 334.15420923
• SMILES: n1(nnnc1C)c1cc(C(=O)N2C(c3ncccc3)CCC2)ccc1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)c1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C18H18N6O/c1-13-20-21-22-24(13)15-7-4-6-14(12-15)18(25)23-11-5-9-17(23)16-8-2-3-10-19-16/h2-4,6-8,10,12,17H,5,9,11H2,1H3
• InChIKey: SFQCSRKLFCJVNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6234908
• LogD (pH = 7.4): 1.637571
• Log P: 1.6377536
• Molar Refractivity: 95.5252 cm^3
• Polarizability: 35.585354 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.13
• LOG S: -1.76
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 3