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

• ChemBase ID: 622593
• Molecular Formular: C16H17N5O2S
• Molecular Mass: 343.40348
• Monoisotopic Mass: 343.11029581
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCCCc1nc(sc1)N
• Canonical SMILES: Nc1scc(n1)CCCNC(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C16H17N5O2S/c17-16-19-10(9-24-16)4-3-7-18-15(23)13-8-12(20-21-13)11-5-1-2-6-14(11)22/h1-2,5-6,8-9,22H,3-4,7H2,(H2,17,19)(H,18,23)(H,20,21)
• InChIKey: XEICGZFIWNGKNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.816674
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.7844986
• LogD (pH = 7.4): 1.8299781
• Log P: 1.8469934
• Molar Refractivity: 93.27 cm^3
• Polarizability: 35.57158 Å^3
• Polar Surface Area: 116.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.09
• LOG S: -2.51
• Polar Surface Area: 116.92 Å^2
• Rotatable Bonds: 6