N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-(1H-pyrazol-1-yl)butanamide

• ChemBase ID: 606258
• Molecular Formular: C13H19N5OS
• Molecular Mass: 293.38786
• Monoisotopic Mass: 293.13103125
• SMILES: n1(C(C(=O)NCCCc2nc(sc2)N)CC)nccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCCCc1csc(n1)N
• InChI: InChI=1S/C13H19N5OS/c1-2-11(18-8-4-7-16-18)12(19)15-6-3-5-10-9-20-13(14)17-10/h4,7-9,11H,2-3,5-6H2,1H3,(H2,14,17)(H,15,19)
• InChIKey: SEVFBABUZMIIRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869909
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.170462
• LogD (pH = 7.4): 1.2319977
• Log P: 1.2328451
• Molar Refractivity: 89.7097 cm^3
• Polarizability: 29.779654 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.7
• LOG S: -1.94
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 7