N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 761947
• Molecular Formular: C16H17N5O2S
• Molecular Mass: 343.40348
• Monoisotopic Mass: 343.11029581
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCc1nc(sc1)N(C)C
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)NCc1csc(n1)N(C)C
• InChI: InChI=1S/C16H17N5O2S/c1-21(2)16-18-10(9-24-16)8-17-15(23)13-7-12(19-20-13)11-5-3-4-6-14(11)22/h3-7,9,22H,8H2,1-2H3,(H,17,23)(H,19,20)
• InChIKey: ABRCWZSQKCNQMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-5-(2-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.813864
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.257658
• LogD (pH = 7.4): 2.2420132
• Log P: 2.2582893
• Molar Refractivity: 93.5438 cm^3
• Polarizability: 35.570744 Å^3
• Polar Surface Area: 94.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.29
• LOG S: -2.19
• Polar Surface Area: 94.14 Å^2
• Rotatable Bonds: 5