N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 315016
• Molecular Formular: C16H17N5O2S
• Molecular Mass: 343.40348
• Monoisotopic Mass: 343.11029581
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCCc1nc(sc1)N
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCCc1csc(n1)N
• InChI: InChI=1S/C16H17N5O2S/c1-23-12-4-2-3-10(7-12)13-8-14(21-20-13)15(22)18-6-5-11-9-24-16(17)19-11/h2-4,7-9H,5-6H2,1H3,(H2,17,19)(H,18,22)(H,20,21)
• InChIKey: AVTWYOWKYXWFSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-5-(3-methoxyphenyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.361086
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6451032
• LogD (pH = 7.4): 1.6988189
• Log P: 1.7042263
• Molar Refractivity: 92.9973 cm^3
• Polarizability: 35.63803 Å^3
• Polar Surface Area: 105.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.28
• LOG S: -3.25
• Polar Surface Area: 105.92 Å^2
• Rotatable Bonds: 6