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

• ChemBase ID: 600511
• Molecular Formular: C16H17N5O2S2
• Molecular Mass: 375.46848
• Monoisotopic Mass: 375.08236681
• SMILES: n1(ncc(c1)C(=O)NCCSc1sc(nn1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCCSc1nnc(s1)C
• InChI: InChI=1S/C16H17N5O2S2/c1-11-19-20-16(25-11)24-8-7-17-15(22)12-9-18-21(10-12)13-5-3-4-6-14(13)23-2/h3-6,9-10H,7-8H2,1-2H3,(H,17,22)
• InChIKey: JCLGCSBORGRMAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.300112
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7283152
• LogD (pH = 7.4): 1.7283223
• Log P: 1.7283229
• Molar Refractivity: 101.1543 cm^3
• Polarizability: 37.83764 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.01
• LOG S: -4.51
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 7