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

• ChemBase ID: 392436
• Molecular Formular: C15H17N5O2S
• Molecular Mass: 331.39278
• Monoisotopic Mass: 331.11029581
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCCCc1nc(sc1)N
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCCCc1csc(n1)N
• InChI: InChI=1S/C15H17N5O2S/c1-9-4-5-13(22-9)11-7-12(20-19-11)14(21)17-6-2-3-10-8-23-15(16)18-10/h4-5,7-8H,2-3,6H2,1H3,(H2,16,18)(H,17,21)(H,19,20)
• InChIKey: ZDDMPEZPEOBCNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.696567
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3478174
• LogD (pH = 7.4): 1.3886517
• Log P: 1.4103668
• Molar Refractivity: 88.8297 cm^3
• Polarizability: 33.62774 Å^3
• Polar Surface Area: 109.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.89
• LOG S: -2.38
• Polar Surface Area: 109.83 Å^2
• Rotatable Bonds: 6