1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase ID: 488126
• Molecular Formular: C14H17N5O2
• Molecular Mass: 287.31708
• Monoisotopic Mass: 287.13822481
• SMILES: N1(C(=O)Cn2nnnc2)C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)Cn1cnnn1
• InChI: InChI=1S/C14H17N5O2/c1-21-12-5-2-4-11(8-12)13-6-3-7-19(13)14(20)9-18-10-15-16-17-18/h2,4-5,8,10,13H,3,6-7,9H2,1H3
• InChIKey: XUNXKVQCLDBKGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanone
• Synonyms: 1-{2-[2-(3-methoxyphenyl)-1-pyrrolidinyl]-2-oxoethyl}-1H-tetrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.50347084
• LogD (pH = 7.4): 0.5034709
• Log P: 0.5034709
• Molar Refractivity: 89.5218 cm^3
• Polarizability: 29.072601 Å^3
• Polar Surface Area: 73.14 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: 1.04
• LOG S: -2.18
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 4