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

• ChemBase ID: 434349
• Molecular Formular: C18H18N6O
• Molecular Mass: 334.37512
• Monoisotopic Mass: 334.15420923
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3)cc2)C(c2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C18H18N6O/c25-18(24-11-3-5-17(24)16-4-1-2-10-19-16)15-8-6-14(7-9-15)12-23-13-20-21-22-23/h1-2,4,6-10,13,17H,3,5,11-12H2
• InChIKey: YHCGJSANBOCPPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5669409
• LogD (pH = 7.4): 1.5810208
• Log P: 1.5812036
• Molar Refractivity: 106.2388 cm^3
• Polarizability: 34.91949 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.09
• LOG S: -1.73
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 4