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

• ChemBase ID: 640852
• Molecular Formular: C17H19N5O2S
• Molecular Mass: 357.43006
• Monoisotopic Mass: 357.12594587
• SMILES: n1(ncc(c1)C(=O)NCCCc1nc(sc1)N)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCCCc1csc(n1)N
• InChI: InChI=1S/C17H19N5O2S/c1-24-15-7-3-2-6-14(15)22-10-12(9-20-22)16(23)19-8-4-5-13-11-25-17(18)21-13/h2-3,6-7,9-11H,4-5,8H2,1H3,(H2,18,21)(H,19,23)
• InChIKey: ANZDIKQRHRHDSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.311314
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7591615
• LogD (pH = 7.4): 1.8205986
• Log P: 1.8214452
• Molar Refractivity: 97.7849 cm^3
• Polarizability: 36.812912 Å^3
• Polar Surface Area: 95.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.32
• LOG S: -3.79
• Polar Surface Area: 95.06 Å^2
• Rotatable Bonds: 7