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

• ChemBase ID: 828612
• Molecular Formular: C17H19N5O2S
• Molecular Mass: 357.43006
• Monoisotopic Mass: 357.12594587
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCCCc1nc(sc1)N
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCCCc1csc(n1)N
• InChI: InChI=1S/C17H19N5O2S/c1-24-13-6-2-4-11(8-13)15-14(9-20-22-15)16(23)19-7-3-5-12-10-25-17(18)21-12/h2,4,6,8-10H,3,5,7H2,1H3,(H2,18,21)(H,19,23)(H,20,22)
• InChIKey: JXSNPLZCOVBZKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.761857
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.0105634
• LogD (pH = 7.4): 2.0701737
• Log P: 2.0728865
• Molar Refractivity: 97.8748 cm^3
• Polarizability: 37.47528 Å^3
• Polar Surface Area: 105.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.54
• LOG S: -3.12
• Polar Surface Area: 105.92 Å^2
• Rotatable Bonds: 7