1-(2-methoxyphenyl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1H-pyrazole-4-carboxamide

• ChemBase ID: 692773
• Molecular Formular: C15H17N7O2S
• Molecular Mass: 359.40618
• Monoisotopic Mass: 359.11644382
• SMILES: n1(ncc(c1)C(=O)NCCSc1n(nnn1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C15H17N7O2S/c1-21-15(18-19-20-21)25-8-7-16-14(23)11-9-17-22(10-11)12-5-3-4-6-13(12)24-2/h3-6,9-10H,7-8H2,1-2H3,(H,16,23)
• InChIKey: XMJNOBHMHRHFKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-(2-methoxyphenyl)-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}pyrazole-4-carboxamide
• Synonyms: 1-(2-methoxyphenyl)-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.300107
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2096727
• LogD (pH = 7.4): 1.2096773
• Log P: 1.2096779
• Molar Refractivity: 108.859 cm^3
• Polarizability: 35.996033 Å^3
• Polar Surface Area: 99.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.87
• LOG S: -3.42
• Polar Surface Area: 99.75 Å^2
• Rotatable Bonds: 7