N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-4-(1H-1,2,3,4-tetrazol-1-yl)butanamide

• ChemBase ID: 503509
• Molecular Formular: C17H21N7O2
• Molecular Mass: 355.39434
• Monoisotopic Mass: 355.17567295
• SMILES: n1(ncc(c1)CN(C(=O)CCCn1nnnc1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)CCCn1cnnn1)C
• InChI: InChI=1S/C17H21N7O2/c1-22(17(25)7-4-8-23-13-18-20-21-23)11-14-10-19-24(12-14)15-5-3-6-16(9-15)26-2/h3,5-6,9-10,12-13H,4,7-8,11H2,1-2H3
• InChIKey: QJFLTBLXOWMXQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-4-(1H-1,2,3,4-tetrazol-1-yl)butanamide
• IUPAC Traditional name: N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methyl-4-(1,2,3,4-tetrazol-1-yl)butanamide
• Synonyms: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-4-(1H-tetrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.6493674
• LogD (pH = 7.4): 0.64939845
• Log P: 0.6493988
• Molar Refractivity: 110.1267 cm^3
• Polarizability: 36.860806 Å^3
• Polar Surface Area: 90.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.26
• LOG S: -3.32
• Polar Surface Area: 90.96 Å^2
• Rotatable Bonds: 8