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

• ChemBase ID: 792839
• Molecular Formular: C12H17N5OS
• Molecular Mass: 279.36128
• Monoisotopic Mass: 279.11538119
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCCc1nc(sc1)N
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCCc1csc(n1)N
• InChI: InChI=1S/C12H17N5OS/c1-2-3-8-6-10(17-16-8)11(18)14-5-4-9-7-19-12(13)15-9/h6-7H,2-5H2,1H3,(H2,13,15)(H,14,18)(H,16,17)
• InChIKey: YMQOOGVDWIWCMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.798208
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0461011
• LogD (pH = 7.4): 1.1028059
• Log P: 1.1052965
• Molar Refractivity: 75.5893 cm^3
• Polarizability: 27.672419 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.13
• LOG S: -2.66
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 6